(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid

C14H19NO3S — CID 93252347

IUPAC(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)CSCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-2-6-12(14(17)18)15-13(16)10-19-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyOCRXRSVZOGMKRN-GFCCVEGCSA-N
MW281.38 g/mol
LogP2.29
Rot. Bonds8

About (2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid

(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid (PubChem CID 93252347) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
PubChem CID93252347
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)CSCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-2-6-12(14(17)18)15-13(16)10-19-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyOCRXRSVZOGMKRN-GFCCVEGCSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
2-[(2-benzylsulfanylacetyl)amino]-4-sulfanylbutanoic acid
CID 114212579
2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 43238546
(2R)-2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 78975413
(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
CID 107821037
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 61244020
2-benzylsulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 40654458
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43387373
2-benzylsulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40617650
3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid
CID 113415799

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid?
The IUPAC name of (2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid (CID 93252347) is (2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid?
The canonical SMILES for (2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid is CCC[C@@H](NC(=O)CSCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid?
The InChIKey is OCRXRSVZOGMKRN-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-6-12(14(17)18)15-13(16)10-19-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid?
(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid is sourced from PubChem (CID 93252347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).