(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid

C13H17ClN2O3S — CID 107315305

IUPAC(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid
SMILESCSCC[C@@H](N)C(=O)N[C@@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-20-7-6-10(15)12(17)16-11(13(18)19)8-4-2-3-5-9(8)14/h2-5,10-11H,6-7,15H2,1H3,(H,16,17)(H,18,19)/t10-,11-/m1/s1
InChIKeyCKQTVVJQOBBBQF-GHMZBOCLSA-N
MW316.81 g/mol
LogP1.66
Rot. Bonds7

About (2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid

(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid (PubChem CID 107315305) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid
PubChem CID107315305
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid
SMILESCSCC[C@@H](N)C(=O)N[C@@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-20-7-6-10(15)12(17)16-11(13(18)19)8-4-2-3-5-9(8)14/h2-5,10-11H,6-7,15H2,1H3,(H,16,17)(H,18,19)/t10-,11-/m1/s1
InChIKeyCKQTVVJQOBBBQF-GHMZBOCLSA-N
XLogP1.66
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
CID 104898570
methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
CID 140999668
(2R)-2-[(4-amino-2-methylbutanoyl)amino]-2-(2-chlorophenyl)acetic acid
CID 107315289
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
(2R)-2-amino-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104908821
(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
CID 70070653
(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
CID 104984814
(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride
CID 52994195
(2R)-2-amino-2-(2-chlorophenyl)acetic acid;(2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)acetic acid
CID 159886454
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 173062166
(2R)-2-(2-chlorophenyl)-2-(methylamino)acetic acid
CID 51886753

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid?
The IUPAC name of (2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid (CID 107315305) is (2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid is CSCC[C@@H](N)C(=O)N[C@@H](C(=O)O)c1ccccc1Cl.
What is the InChIKey of (2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid?
The InChIKey is CKQTVVJQOBBBQF-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-20-7-6-10(15)12(17)16-11(13(18)19)8-4-2-3-5-9(8)14/h2-5,10-11H,6-7,15H2,1H3,(H,16,17)(H,18,19)/t10-,11-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid?
(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid has a molecular weight of 316.81 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid is sourced from PubChem (CID 107315305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).