(2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid

C15H22N2O3S — CID 167866436

IUPAC(2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid
SMILESCc1cccc(CSCC(=O)NCCC[C@H](N)C(=O)O)c1
InChIInChI=1S/C15H22N2O3S/c1-11-4-2-5-12(8-11)9-21-10-14(18)17-7-3-6-13(16)15(19)20/h2,4-5,8,13H,3,6-7,9-10,16H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyXWMXSCVSPJFYTH-ZDUSSCGKSA-N
MW310.42 g/mol
LogP1.54
Rot. Bonds9

About (2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid

(2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid (PubChem CID 167866436) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid
PubChem CID167866436
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid
SMILESCc1cccc(CSCC(=O)NCCC[C@H](N)C(=O)O)c1
InChIInChI=1S/C15H22N2O3S/c1-11-4-2-5-12(8-11)9-21-10-14(18)17-7-3-6-13(16)15(19)20/h2,4-5,8,13H,3,6-7,9-10,16H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyXWMXSCVSPJFYTH-ZDUSSCGKSA-N
XLogP1.54
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid with MolForge

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Related Compounds

2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 80538249
(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107834203
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
2-amino-5-(3-methylphenyl)pentanoic acid
CID 69496067
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 86929058
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2972921
3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 66001920
2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548279
N-(3,3-difluoro-2-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 103769975

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid (CID 167866436) is (2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid is Cc1cccc(CSCC(=O)NCCC[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid?
The InChIKey is XWMXSCVSPJFYTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11-4-2-5-12(8-11)9-21-10-14(18)17-7-3-6-13(16)15(19)20/h2,4-5,8,13H,3,6-7,9-10,16H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid?
(2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid has a molecular weight of 310.42 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 167866436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).