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139339-60-9 | L-Valine, N-[1-(hydroxymethyl)-2-propen-1-yl]-
CAS No: 139339-60-9 Catalog No: AG001ASG MDL No:
Product Description
Catalog Number:
AG001ASG
Chemical Name:
L-Valine, N-[1-(hydroxymethyl)-2-propen-1-yl]-
CAS Number:
139339-60-9
Molecular Formula:
C9H17NO3
Molecular Weight:
187.2362
IUPAC Name:
(2S)-2-(1-hydroxybut-3-en-2-ylamino)-3-methylbutanoic acid
InChI:
InChI=1S/C9H17NO3/c1-4-7(5-11)10-8(6(2)3)9(12)13/h4,6-8,10-11H,1,5H2,2-3H3,(H,12,13)/t7?,8-/m0/s1
InChI Key:
UKWXGBZWYMGFTJ-MQWKRIRWSA-N
SMILES:
OCC(N[C@H](C(=O)O)C(C)C)C=C
Properties
Complexity:
180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
187.121g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
187.239g/mol
Monoisotopic Mass:
187.121g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
Literature
| Title | Journal |
|---|---|
| Biomarkers in Czech workers exposed to 1,3-butadiene: a transitional epidemiologic study. | Research report (Health Effects Institute) 20030601 |
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