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

C15H21N3O4S2 — CID 129407665

IUPAC(2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1cccc(NC(=O)[C@@H](N)CS)c1)C(=O)O
InChIInChI=1S/C15H21N3O4S2/c1-24-6-5-12(15(21)22)18-13(19)9-3-2-4-10(7-9)17-14(20)11(16)8-23/h2-4,7,11-12,23H,5-6,8,16H2,1H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12+/m0/s1
InChIKeyHEQZQWCAZKLNOI-NWDGAFQWSA-N
MW371.48 g/mol
LogP0.82
Rot. Bonds9

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

(2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 129407665) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID129407665
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Name(2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1cccc(NC(=O)[C@@H](N)CS)c1)C(=O)O
InChIInChI=1S/C15H21N3O4S2/c1-24-6-5-12(15(21)22)18-13(19)9-3-2-4-10(7-9)17-14(20)11(16)8-23/h2-4,7,11-12,23H,5-6,8,16H2,1H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12+/m0/s1
InChIKeyHEQZQWCAZKLNOI-NWDGAFQWSA-N
XLogP0.82
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 88555899
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propylbenzamide
CID 104907128
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 16775958
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18257430
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18259825
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride
CID 119269046
4-methylsulfanyl-2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62032424
methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate
CID 5024447
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 10390621
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride
CID 119284401

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 129407665) is (2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)c1cccc(NC(=O)[C@@H](N)CS)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HEQZQWCAZKLNOI-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-24-6-5-12(15(21)22)18-13(19)9-3-2-4-10(7-9)17-14(20)11(16)8-23/h2-4,7,11-12,23H,5-6,8,16H2,1H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12+/m0/s1.
What are the key properties of (2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 371.48 g/mol, XLogP of 0.82, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 129407665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).