CAS 10030-31-6 | L-Phenylalanine, N-acetyl-L-phenylalanyl- | CAS Number 10030-31-6

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10030-31-6 | L-Phenylalanine, N-acetyl-L-phenylalanyl-

CAS No: 10030-31-6 Catalog No: AG0001J7 MDL No:

Product Description

Catalog Number:

AG0001J7

Chemical Name:

L-Phenylalanine, N-acetyl-L-phenylalanyl-

CAS Number:

10030-31-6

Molecular Formula:

C20H22N2O4

Molecular Weight:

354.3997

IUPAC Name:

(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

InChI:

InChI=1S/C20H22N2O4/c1-14(23)21-17(12-15-8-4-2-5-9-15)19(24)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-11,17-18H,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t17-,18-/m0/s1

InChI Key:

RXVJYWBNKIQSSP-ROUUACIJSA-N

SMILES:

CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1

EC Number:

233-078-1

Properties

Complexity:

482

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

354.158g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

354.406g/mol

Monoisotopic Mass:

354.158g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

95.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9

Literature

Title	Journal
Evaluation of dispersion-corrected density functional theory (B3LYP-DCP) for compounds of biochemical interest.	Journal of molecular graphics & modelling 20100901
Designed aromatic homo-dipeptides: formation of ordered nanostructures and potential nanotechnological applications.	Physical biology 20060202