CAS 88096-02-0 | Pentanoic acid, 5-[(3-amino-3-carboxypropyl)thio]- | CAS Number 88096-02-0

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88096-02-0 | Pentanoic acid, 5-[(3-amino-3-carboxypropyl)thio]-

CAS No: 88096-02-0 Catalog No: AG004GU5 MDL No:

Product Description

Catalog Number:

AG004GU5

Chemical Name:

Pentanoic acid, 5-[(3-amino-3-carboxypropyl)thio]-

CAS Number:

88096-02-0

Molecular Formula:

C9H17NO4S

Molecular Weight:

235.3006

IUPAC Name:

5-(3-amino-3-carboxypropyl)sulfanylpentanoic acid

InChI:

InChI=1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)

InChI Key:

BMONDXDFXRPNKQ-UHFFFAOYSA-N

SMILES:

OC(=O)CCCCSCCC(C(=O)O)N

Properties

Complexity:

210

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

235.088g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

235.298g/mol

Monoisotopic Mass:

235.088g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

126A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-1.7

Literature

Title	Journal
Double-headed sulfur-linked amino acids as first inhibitors for betaine-homocysteine S-methyltransferase 2.	Journal of medicinal chemistry 20120809
Structure-activity study of new inhibitors of human betaine-homocysteine S-methyltransferase.	Journal of medicinal chemistry 20090625
S-alkylated homocysteine derivatives: new inhibitors of human betaine-homocysteine S-methyltransferase.	Journal of medicinal chemistry 20060629