(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid

C12H15ClN2O3S — CID 107773489

IUPAC(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid
SMILESN[C@H](CSCCC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H15ClN2O3S/c13-8-3-1-2-4-10(8)15-11(16)5-6-19-7-9(14)12(17)18/h1-4,9H,5-7,14H2,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeySOXVRSFQNSAAJM-SECBINFHSA-N
MW302.78 g/mol
LogP1.81
Rot. Bonds7

About (2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid

(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 107773489) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid
PubChem CID107773489
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid
SMILESN[C@H](CSCCC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H15ClN2O3S/c13-8-3-1-2-4-10(8)15-11(16)5-6-19-7-9(14)12(17)18/h1-4,9H,5-7,14H2,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeySOXVRSFQNSAAJM-SECBINFHSA-N
XLogP1.81
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
CID 64916684
(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid
CID 61142275
(2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 61142080
2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354169
N-(2-chlorophenyl)-3-phenylsulfanylpropanamide
CID 7965800
3-amino-N-(2-chlorophenyl)propanamide
CID 22692042
2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid
CID 60920432
(2R)-2-amino-3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141294
4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide
CID 34503333
3-amino-N-(2-chlorophenyl)-3-phenylpropanamide
CID 24695343
3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
CID 2168392
2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385271

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid (CID 107773489) is (2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid is N[C@H](CSCCC(=O)Nc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid?
The InChIKey is SOXVRSFQNSAAJM-SECBINFHSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c13-8-3-1-2-4-10(8)15-11(16)5-6-19-7-9(14)12(17)18/h1-4,9H,5-7,14H2,(H,15,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid?
(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 302.78 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 107773489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).