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

C14H18BrNO3S2 — CID 44581553

IUPAC(2R)-3-[(4-bromophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H18BrNO3S2/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
InChIKeyZMXGKCCFGMLSRA-SKDRFNHKSA-N
MW392.34 g/mol
LogP2.82
Rot. Bonds8

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

(2R)-3-[(4-bromophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 44581553) has the molecular formula C14H18BrNO3S2 and a molecular weight of 392.34 g/mol. Its IUPAC name is (2R)-3-[(4-bromophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4-bromophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID44581553
Molecular FormulaC14H18BrNO3S2
Molecular Weight392.34 g/mol
Exact Mass390.99
IUPAC Name(2R)-3-[(4-bromophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H18BrNO3S2/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
InChIKeyZMXGKCCFGMLSRA-SKDRFNHKSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-bromophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[(4-bromophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (CID 44581553) is (2R)-3-[(4-bromophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[(4-bromophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[(4-bromophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[(4-bromophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is ZMXGKCCFGMLSRA-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H18BrNO3S2/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-bromophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
(2R)-3-[(4-bromophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 392.34 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-bromophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 44581553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).