(3S)-3-[benzoyl(methyl)amino]butanoic acid

C12H15NO3 — CID 98014257

IUPAC(3S)-3-[benzoyl(methyl)amino]butanoic acid
SMILESC[C@@H](CC(=O)O)N(C)C(=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(8-11(14)15)13(2)12(16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyKYWMUBYPUYFFIB-VIFPVBQESA-N
MW221.26 g/mol
LogP1.62
Rot. Bonds4

About (3S)-3-[benzoyl(methyl)amino]butanoic acid

(3S)-3-[benzoyl(methyl)amino]butanoic acid (PubChem CID 98014257) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (3S)-3-[benzoyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[benzoyl(methyl)amino]butanoic acid
PubChem CID98014257
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(3S)-3-[benzoyl(methyl)amino]butanoic acid
SMILESC[C@@H](CC(=O)O)N(C)C(=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(8-11(14)15)13(2)12(16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyKYWMUBYPUYFFIB-VIFPVBQESA-N
XLogP1.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide
CID 76987704
3-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 82482408
N-methyl-N-(1-oxo-1-phenylpropan-2-yl)benzamide
CID 11119051
3-(N-methylanilino)butanoic acid
CID 72755664
N-[2-(dimethylamino)-1-phenylethyl]-N-methylbenzamide
CID 91054783
3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid
CID 110836897
3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid
CID 110836862
3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid
CID 110836895
CID 19990303
CID 19990303
2-[benzoyl(methyl)amino]pentanedioic acid
CID 174836682
N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 60736732
N-[hydroxy(phenyl)methyl]-N-methylbenzamide
CID 134892565

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[benzoyl(methyl)amino]butanoic acid?
The IUPAC name of (3S)-3-[benzoyl(methyl)amino]butanoic acid (CID 98014257) is (3S)-3-[benzoyl(methyl)amino]butanoic acid.
What is the SMILES notation for (3S)-3-[benzoyl(methyl)amino]butanoic acid?
The canonical SMILES for (3S)-3-[benzoyl(methyl)amino]butanoic acid is C[C@@H](CC(=O)O)N(C)C(=O)c1ccccc1.
What is the InChIKey of (3S)-3-[benzoyl(methyl)amino]butanoic acid?
The InChIKey is KYWMUBYPUYFFIB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(8-11(14)15)13(2)12(16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (3S)-3-[benzoyl(methyl)amino]butanoic acid?
(3S)-3-[benzoyl(methyl)amino]butanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[benzoyl(methyl)amino]butanoic acid is sourced from PubChem (CID 98014257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).