4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid

C11H21NO3S — CID 115730461

IUPAC4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid
SMILESCCCSCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-5-16-7-10(13)12-9(11(14)15)6-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyYOWQMOCQBWNIAY-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.75
Rot. Bonds8

About 4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid

4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid (PubChem CID 115730461) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid
PubChem CID115730461
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid
SMILESCCCSCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-5-16-7-10(13)12-9(11(14)15)6-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyYOWQMOCQBWNIAY-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid
CID 119188306
2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
CID 115731057
(2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid
CID 78976964
2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 43238546
(2R)-2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 78975413
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
4-methyl-2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43183366
4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid
CID 88698456
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2R)-4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119363291
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119188349

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid (CID 115730461) is 4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid is CCCSCC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid?
The InChIKey is YOWQMOCQBWNIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-4-5-16-7-10(13)12-9(11(14)15)6-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid?
4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid is sourced from PubChem (CID 115730461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).