3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid

C14H18ClNO3S — CID 43240680

IUPAC3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3S/c1-10(9-14(18)19)16-13(17)3-2-8-20-12-6-4-11(15)5-7-12/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyYGTGFMPPFIMVAV-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.19
Rot. Bonds8

About 3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid

3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid (PubChem CID 43240680) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid
PubChem CID43240680
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3S/c1-10(9-14(18)19)16-13(17)3-2-8-20-12-6-4-11(15)5-7-12/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyYGTGFMPPFIMVAV-UHFFFAOYSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.19
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-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide
CID 43418955
4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985
4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 27742915
4-(4-chlorophenyl)sulfanyl-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)butanamide
CID 103801328
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 43091873
N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide
CID 120507567
N-butan-2-yl-2-(4-chlorophenyl)sulfanylacetamide
CID 3139102
N-[(2S)-butan-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 722549
3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79252540
4-(4-chlorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]butanamide
CID 82726194
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid
CID 61172556
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid (CID 43240680) is 3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid?
The InChIKey is YGTGFMPPFIMVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-10(9-14(18)19)16-13(17)3-2-8-20-12-6-4-11(15)5-7-12/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid?
3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid has a molecular weight of 315.82 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid is sourced from PubChem (CID 43240680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).