(2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid

C15H23N3O3S2 — CID 10450992

IUPAC(2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1)C(=O)O
InChIInChI=1S/C15H23N3O3S2/c1-23-7-6-13(15(20)21)18-14(19)10-2-4-12(5-3-10)17-8-11(16)9-22/h2-5,11,13,17,22H,6-9,16H2,1H3,(H,18,19)(H,20,21)/t11-,13+/m1/s1
InChIKeyIPZVKZRBOSROBN-YPMHNXCESA-N
MW357.50 g/mol
LogP1.29
Rot. Bonds10

About (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10450992) has the molecular formula C15H23N3O3S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10450992
Molecular FormulaC15H23N3O3S2
Molecular Weight357.50 g/mol
Exact Mass357.12
IUPAC Name(2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1)C(=O)O
InChIInChI=1S/C15H23N3O3S2/c1-23-7-6-13(15(20)21)18-14(19)10-2-4-12(5-3-10)17-8-11(16)9-22/h2-5,11,13,17,22H,6-9,16H2,1H3,(H,18,19)(H,20,21)/t11-,13+/m1/s1
InChIKeyIPZVKZRBOSROBN-YPMHNXCESA-N
XLogP1.29
TPSA104.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10450992) is (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IPZVKZRBOSROBN-YPMHNXCESA-N. The full InChI is InChI=1S/C15H23N3O3S2/c1-23-7-6-13(15(20)21)18-14(19)10-2-4-12(5-3-10)17-8-11(16)9-22/h2-5,11,13,17,22H,6-9,16H2,1H3,(H,18,19)(H,20,21)/t11-,13+/m1/s1.
What are the key properties of (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 357.50 g/mol, XLogP of 1.29, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10450992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).