(2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

C14H18ClNO3S2 — CID 44581552

IUPAC(2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H18ClNO3S2/c1-9(6-20)13(17)16-12(14(18)19)8-21-7-10-2-4-11(15)5-3-10/h2-5,9,12,20H,6-8H2,1H3,(H,16,17)(H,18,19)/t9-,12+/m1/s1
InChIKeyJAZLBAMIOMLJKI-SKDRFNHKSA-N
MW347.89 g/mol
LogP2.71
Rot. Bonds8

About (2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

(2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 44581552) has the molecular formula C14H18ClNO3S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is (2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID44581552
Molecular FormulaC14H18ClNO3S2
Molecular Weight347.89 g/mol
Exact Mass347.04
IUPAC Name(2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H18ClNO3S2/c1-9(6-20)13(17)16-12(14(18)19)8-21-7-10-2-4-11(15)5-3-10/h2-5,9,12,20H,6-8H2,1H3,(H,16,17)(H,18,19)/t9-,12+/m1/s1
InChIKeyJAZLBAMIOMLJKI-SKDRFNHKSA-N
XLogP2.71
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

Benzylmercapturic acid
CID 107816
(2S)-2-(3-((4-chlorophenyl)sulfanyl)propanamido)-3-methylbutanoic acid
CID 61137989
(R)-3-(4-iodobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 9803222
(2R)-3-(1-(4-isopropylphenyl)butylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 21967881
(R)-3-(4-fluorobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581551
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-methylbenzylthio)propanoic acid
CID 44581554
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-(trifluoromethyl)benzylthio)propanoic acid
CID 44581555
(R)-3-(4-ethylbenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581584
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-propylbenzylthio)propanoic acid
CID 44581585
(R)-3-(4-isopropylbenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581586
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-(methylthio)benzylthio)propanoic acid
CID 44581659
(2R)-3-(1-(4-isopropylphenyl)ethylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581662

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (CID 44581552) is (2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is JAZLBAMIOMLJKI-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H18ClNO3S2/c1-9(6-20)13(17)16-12(14(18)19)8-21-7-10-2-4-11(15)5-3-10/h2-5,9,12,20H,6-8H2,1H3,(H,16,17)(H,18,19)/t9-,12+/m1/s1.
What are the key properties of (2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
(2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 347.89 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-chlorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 44581552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).