(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid

C15H21NO3S — CID 107143903

IUPAC(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CSCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-2-3-9-13(15(18)19)16-14(17)11-20-10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyBGMGJXMARRDABQ-ZDUSSCGKSA-N
MW295.40 g/mol
LogP2.68
Rot. Bonds9

About (2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid

(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid (PubChem CID 107143903) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
PubChem CID107143903
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CSCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-2-3-9-13(15(18)19)16-14(17)11-20-10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyBGMGJXMARRDABQ-ZDUSSCGKSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082
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-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 61244020
2-benzylsulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 40654458
2-benzylsulfanyl-N-(6-methylheptan-2-yl)acetamide
CID 4051630
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43387373

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid (CID 107143903) is (2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid is CCCC[C@H](NC(=O)CSCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid?
The InChIKey is BGMGJXMARRDABQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-2-3-9-13(15(18)19)16-14(17)11-20-10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid?
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid is sourced from PubChem (CID 107143903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).