3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid

C14H19NO3S — CID 62822273

IUPAC3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid
SMILESCCN(C(=O)CSc1ccccc1)C(C)CC(=O)O
InChIInChI=1S/C14H19NO3S/c1-3-15(11(2)9-14(17)18)13(16)10-19-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)
InChIKeyLWZNTEIYPATOEY-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.49
Rot. Bonds7

About 3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid

3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid (PubChem CID 62822273) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid
PubChem CID62822273
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid
SMILESCCN(C(=O)CSc1ccccc1)C(C)CC(=O)O
InChIInChI=1S/C14H19NO3S/c1-3-15(11(2)9-14(17)18)13(16)10-19-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)
InChIKeyLWZNTEIYPATOEY-UHFFFAOYSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 62822270
3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 62822271
3-[ethyl-[2-(2-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 62822098
3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid
CID 79228922
3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid
CID 63323741
3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid
CID 55123907
N,N-dimethyl-2-phenylsulfanylacetamide
CID 10921439
3-[ethyl(2-phenylpropylcarbamoyl)amino]butanoic acid
CID 104592016
3-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43240764
(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide
CID 100727213
N-benzyl-N-ethyl-2-phenylsulfanylacetamide
CID 1122625
3-[ethyl-(2-hydroxybenzoyl)amino]butanoic acid
CID 62821545

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid (CID 62822273) is 3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid is CCN(C(=O)CSc1ccccc1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid?
The InChIKey is LWZNTEIYPATOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-15(11(2)9-14(17)18)13(16)10-19-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid?
3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 62822273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).