(2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid

C12H13ClN2O4S — CID 61145815

IUPAC(2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESN[C@@H](CSCC(=O)NC(=O)c1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H13ClN2O4S/c13-8-4-2-1-3-7(8)11(17)15-10(16)6-20-5-9(14)12(18)19/h1-4,9H,5-6,14H2,(H,18,19)(H,15,16,17)/t9-/m0/s1
InChIKeyIPHWVHINVCGPHB-VIFPVBQESA-N
MW316.77 g/mol
LogP0.74
Rot. Bonds6

About (2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 61145815) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID61145815
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name(2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESN[C@@H](CSCC(=O)NC(=O)c1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H13ClN2O4S/c13-8-4-2-1-3-7(8)11(17)15-10(16)6-20-5-9(14)12(18)19/h1-4,9H,5-6,14H2,(H,18,19)(H,15,16,17)/t9-/m0/s1
InChIKeyIPHWVHINVCGPHB-VIFPVBQESA-N
XLogP0.74
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide
CID 66234412
(2R)-2-amino-3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141294
(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 107773489
2-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 66137037
3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid
CID 155907009
2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385271
2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385247
2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60919401
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
(2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 93031211
(2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid
CID 93031277
(2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773488

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 61145815) is (2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid is N[C@@H](CSCC(=O)NC(=O)c1ccccc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is IPHWVHINVCGPHB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c13-8-4-2-1-3-7(8)11(17)15-10(16)6-20-5-9(14)12(18)19/h1-4,9H,5-6,14H2,(H,18,19)(H,15,16,17)/t9-/m0/s1.
What are the key properties of (2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 316.77 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 61145815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).