2-(N-butylanilino)-3-sulfanylpropanoic acid

C13H19NO2S — CID 57203359

IUPAC2-(N-butylanilino)-3-sulfanylpropanoic acid
SMILESCCCCN(c1ccccc1)C(CS)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-2-3-9-14(12(10-17)13(15)16)11-7-5-4-6-8-11/h4-8,12,17H,2-3,9-10H2,1H3,(H,15,16)
InChIKeyUKWVJNFUGFOCDA-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.68
Rot. Bonds7

About 2-(N-butylanilino)-3-sulfanylpropanoic acid

2-(N-butylanilino)-3-sulfanylpropanoic acid (PubChem CID 57203359) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(N-butylanilino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(N-butylanilino)-3-sulfanylpropanoic acid
PubChem CID57203359
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(N-butylanilino)-3-sulfanylpropanoic acid
SMILESCCCCN(c1ccccc1)C(CS)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-2-3-9-14(12(10-17)13(15)16)11-7-5-4-6-8-11/h4-8,12,17H,2-3,9-10H2,1H3,(H,15,16)
InChIKeyUKWVJNFUGFOCDA-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid
CID 173287382
(2S)-2-(N-octylanilino)propanamide
CID 138373855
2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid
CID 57115338
(2S)-2-(4-phenoxy-N-propylanilino)butanoic acid
CID 100521174
carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate
CID 162192039
3-(N-butylanilino)propanamide
CID 63172183
(2S)-2-(4-methyl-N-propylanilino)butanoic acid
CID 100517320
N-butyl-2,2-dichloro-N-phenylacetamide
CID 4539736
(2S)-2-(N-ethylanilino)pent-4-enoic acid
CID 67199848
(2S)-2-(3-bromo-N-propylanilino)butanoic acid
CID 100519030
(2R)-2-(3-chloro-N-propylanilino)butanoic acid
CID 125045045
3-[1-(N-butylanilino)ethyl]phenol
CID 82980304

Frequently Asked Questions

What is the IUPAC name of 2-(N-butylanilino)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(N-butylanilino)-3-sulfanylpropanoic acid (CID 57203359) is 2-(N-butylanilino)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(N-butylanilino)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(N-butylanilino)-3-sulfanylpropanoic acid is CCCCN(c1ccccc1)C(CS)C(=O)O.
What is the InChIKey of 2-(N-butylanilino)-3-sulfanylpropanoic acid?
The InChIKey is UKWVJNFUGFOCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-3-9-14(12(10-17)13(15)16)11-7-5-4-6-8-11/h4-8,12,17H,2-3,9-10H2,1H3,(H,15,16).
What are the key properties of 2-(N-butylanilino)-3-sulfanylpropanoic acid?
2-(N-butylanilino)-3-sulfanylpropanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butylanilino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 57203359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).