(2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

C14H19NO3S2 — CID 10041286

IUPAC(2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@H](CSCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S2/c1-10(7-19)13(16)15-12(14(17)18)9-20-8-11-5-3-2-4-6-11/h2-6,10,12,19H,7-9H2,1H3,(H,15,16)(H,17,18)/t10-,12-/m1/s1
InChIKeyBWBMGYXXENMIJX-ZYHUDNBSSA-N
MW313.44 g/mol
LogP2.06
Rot. Bonds8

About (2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

(2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 10041286) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID10041286
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name(2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@H](CSCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S2/c1-10(7-19)13(16)15-12(14(17)18)9-20-8-11-5-3-2-4-6-11/h2-6,10,12,19H,7-9H2,1H3,(H,15,16)(H,17,18)/t10-,12-/m1/s1
InChIKeyBWBMGYXXENMIJX-ZYHUDNBSSA-N
XLogP2.06
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (CID 10041286) is (2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is C[C@H](CS)C(=O)N[C@H](CSCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is BWBMGYXXENMIJX-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-10(7-19)13(16)15-12(14(17)18)9-20-8-11-5-3-2-4-6-11/h2-6,10,12,19H,7-9H2,1H3,(H,15,16)(H,17,18)/t10-,12-/m1/s1.
What are the key properties of (2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
(2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 313.44 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-benzylsulfanyl-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 10041286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).