(2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid

C15H21NO3S2 — CID 12773734

IUPAC(2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C(CS)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S2/c1-21-8-7-13(15(18)19)16-14(17)12(10-20)9-11-5-3-2-4-6-11/h2-6,12-13,20H,7-10H2,1H3,(H,16,17)(H,18,19)/t12?,13-/m1/s1
InChIKeyHNZBQOSYCFLCAE-ZGTCLIOFSA-N
MW327.47 g/mol
LogP2.10
Rot. Bonds9

About (2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 12773734) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID12773734
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name(2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C(CS)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S2/c1-21-8-7-13(15(18)19)16-14(17)12(10-20)9-11-5-3-2-4-6-11/h2-6,12-13,20H,7-10H2,1H3,(H,16,17)(H,18,19)/t12?,13-/m1/s1
InChIKeyHNZBQOSYCFLCAE-ZGTCLIOFSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.10
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 (2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid (CID 12773734) is (2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)C(CS)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HNZBQOSYCFLCAE-ZGTCLIOFSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-21-8-7-13(15(18)19)16-14(17)12(10-20)9-11-5-3-2-4-6-11/h2-6,12-13,20H,7-10H2,1H3,(H,16,17)(H,18,19)/t12?,13-/m1/s1.
What are the key properties of (2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 327.47 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 12773734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).