2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid

C15H21NO3S — CID 43238546

IUPAC2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CSCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-11(2)8-13(15(18)19)16-14(17)10-20-9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQGQMPUNZRRODAI-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.54
Rot. Bonds8

About 2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid

2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid (PubChem CID 43238546) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
PubChem CID43238546
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CSCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-11(2)8-13(15(18)19)16-14(17)10-20-9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQGQMPUNZRRODAI-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 78975413
(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347
(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
CID 107821037
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903
2-[(2-benzylsulfanylacetyl)amino]-4-sulfanylbutanoic acid
CID 114212579
3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid
CID 113415799
2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 43091556
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
2-benzylsulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 40654458
2-benzylsulfanyl-N-(6-methylheptan-2-yl)acetamide
CID 4051630
2-benzylsulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40617650

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid (CID 43238546) is 2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CSCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid?
The InChIKey is QGQMPUNZRRODAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(2)8-13(15(18)19)16-14(17)10-20-9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid?
2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 43238546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).