(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide

C20H24FN3O2 — CID 32674812

IUPAC(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCc1ccc(CNC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1F
InChIInChI=1S/C20H24FN3O2/c1-13(2)18(24-20(26)23-16-7-5-4-6-8-16)19(25)22-12-15-10-9-14(3)17(21)11-15/h4-11,13,18H,12H2,1-3H3,(H,22,25)(H2,23,24,26)/t18-/m0/s1
InChIKeyRLRGLHJJYVHKOI-SFHVURJKSA-N
MW357.43 g/mol
LogP3.60
Rot. Bonds6

About (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide

(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 32674812) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
PubChem CID32674812
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCc1ccc(CNC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1F
InChIInChI=1S/C20H24FN3O2/c1-13(2)18(24-20(26)23-16-7-5-4-6-8-16)19(25)22-12-15-10-9-14(3)17(21)11-15/h4-11,13,18H,12H2,1-3H3,(H,22,25)(H2,23,24,26)/t18-/m0/s1
InChIKeyRLRGLHJJYVHKOI-SFHVURJKSA-N
XLogP3.60
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2-fluorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 26002082
(2R)-N-[2-(3-fluorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 32934158
N-[(2-chlorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 46643344
N-(3,5-difluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 134061504
(2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 8502241
N-(4-fluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 17462903
1-[(3-fluoro-4-methylphenyl)methyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111424633
3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
CID 78773473
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24553281
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616755
1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895473
3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide
CID 46466222

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (CID 32674812) is (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide is Cc1ccc(CNC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1F.
What is the InChIKey of (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is RLRGLHJJYVHKOI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-13(2)18(24-20(26)23-16-7-5-4-6-8-16)19(25)22-12-15-10-9-14(3)17(21)11-15/h4-11,13,18H,12H2,1-3H3,(H,22,25)(H2,23,24,26)/t18-/m0/s1.
What are the key properties of (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 357.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 32674812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).