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

C16H23N3O4S2 — CID 88555899

IUPAC(2S)-2-[[4-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CNC(=O)[C@@H](N)CS)cc1)C(=O)O
InChIInChI=1S/C16H23N3O4S2/c1-25-7-6-13(16(22)23)19-14(20)11-4-2-10(3-5-11)8-18-15(21)12(17)9-24/h2-5,12-13,24H,6-9,17H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t12-,13-/m0/s1
InChIKeyQUVAHYQQABETQW-STQMWFEESA-N
MW385.51 g/mol
LogP0.50
Rot. Bonds10

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

(2S)-2-[[4-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 88555899) has the molecular formula C16H23N3O4S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2S)-2-[[4-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID88555899
Molecular FormulaC16H23N3O4S2
Molecular Weight385.51 g/mol
Exact Mass385.11
IUPAC Name(2S)-2-[[4-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CNC(=O)[C@@H](N)CS)cc1)C(=O)O
InChIInChI=1S/C16H23N3O4S2/c1-25-7-6-13(16(22)23)19-14(20)11-4-2-10(3-5-11)8-18-15(21)12(17)9-24/h2-5,12-13,24H,6-9,17H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t12-,13-/m0/s1
InChIKeyQUVAHYQQABETQW-STQMWFEESA-N
XLogP0.50
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'misc_aminoacid_A(1)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

(2R)-2-[[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 129407665
4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide
CID 61250668
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-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18261741
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 10390621
N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 2650026
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18258726
2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 18261681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 88555899) is (2S)-2-[[4-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CNC(=O)[C@@H](N)CS)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QUVAHYQQABETQW-STQMWFEESA-N. The full InChI is InChI=1S/C16H23N3O4S2/c1-25-7-6-13(16(22)23)19-14(20)11-4-2-10(3-5-11)8-18-15(21)12(17)9-24/h2-5,12-13,24H,6-9,17H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[4-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[[(2R)-2-amino-3-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 385.51 g/mol, XLogP of 0.50, 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-sulfanylpropanoyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 88555899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).