3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid

C17H25NO3S — CID 25476341

IUPAC3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)CSCCC(=O)O)cc1
InChIInChI=1S/C17H25NO3S/c1-12(2)10-14-4-6-15(7-5-14)13(3)18-16(19)11-22-9-8-17(20)21/h4-7,12-13H,8-11H2,1-3H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyKIXLMDYXJPPNFR-ZDUSSCGKSA-N
MW323.46 g/mol
LogP3.27
Rot. Bonds9

About 3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 25476341) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID25476341
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)CSCCC(=O)O)cc1
InChIInChI=1S/C17H25NO3S/c1-12(2)10-14-4-6-15(7-5-14)13(3)18-16(19)11-22-9-8-17(20)21/h4-7,12-13H,8-11H2,1-3H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyKIXLMDYXJPPNFR-ZDUSSCGKSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.27
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

N-(3-methylphenyl)-2-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylacetamide
CID 9437356
2-[4-(2-methylpropyl)phenyl]-N-(1-phenylethyl)acetamide
CID 86249193
3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93262615
4-methoxy-N-[1-[4-(2-methylpropyl)phenyl]ethyl]butanamide
CID 86997778
2-(1-methylimidazol-2-yl)sulfanyl-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40529496
2-ethoxy-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 60636134
2-[2-[1-(4-methylsulfanylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427697
2-[3-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]sulfanyl-5-propyl-1,2,4-triazol-4-yl]acetic acid
CID 45441900
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-phenoxyacetamide
CID 42902003
2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid
CID 60920875
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7210089
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46692649

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid (CID 25476341) is 3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid is CC(C)Cc1ccc([C@H](C)NC(=O)CSCCC(=O)O)cc1.
What is the InChIKey of 3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is KIXLMDYXJPPNFR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-12(2)10-14-4-6-15(7-5-14)13(3)18-16(19)11-22-9-8-17(20)21/h4-7,12-13H,8-11H2,1-3H3,(H,18,19)(H,20,21)/t13-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 323.46 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 25476341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).