(2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide

C15H23N3O2 — CID 119704819

IUPAC(2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide
SMILESCC(=O)Nc1cccc(NC(=O)[C@@H](N)CC(C)C)c1C
InChIInChI=1S/C15H23N3O2/c1-9(2)8-12(16)15(20)18-14-7-5-6-13(10(14)3)17-11(4)19/h5-7,9,12H,8,16H2,1-4H3,(H,17,19)(H,18,20)/t12-/m0/s1
InChIKeyXDCWTUVGZQXGTC-LBPRGKRZSA-N
MW277.37 g/mol
LogP2.27
Rot. Bonds5

About (2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide

(2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide (PubChem CID 119704819) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide
PubChem CID119704819
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide
SMILESCC(=O)Nc1cccc(NC(=O)[C@@H](N)CC(C)C)c1C
InChIInChI=1S/C15H23N3O2/c1-9(2)8-12(16)15(20)18-14-7-5-6-13(10(14)3)17-11(4)19/h5-7,9,12H,8,16H2,1-4H3,(H,17,19)(H,18,20)/t12-/m0/s1
InChIKeyXDCWTUVGZQXGTC-LBPRGKRZSA-N
XLogP2.27
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide
CID 22691032
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide;hydrochloride
CID 119670479
2-amino-4-methyl-N-(2-propan-2-ylphenyl)pentanamide
CID 24703772
(2S)-2-amino-4-methyl-N-[2-methyl-3-(phenoxymethyl)phenyl]pentanamide;hydrochloride
CID 119810569
(2R)-2-amino-4-methyl-N-(2-methyl-3-pyridinyl)pentanamide
CID 104903679
2-[(2-amino-4-methylpentanoyl)amino]benzamide
CID 24702801
(2S)-2-amino-N-[2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]diselanyl]phenyl]-4-methylpentanamide
CID 24862332
ethyl 2-[(2-amino-4-methylpentanoyl)amino]benzoate
CID 61273586
2-amino-4-methyl-N-(2-propylphenyl)pentanamide
CID 43703952
N-(3-acetamido-2-methylphenyl)-3-methylbutanamide
CID 39975961
(2S)-2-amino-N-(2-tert-butylphenyl)-4-methylpentanamide;hydrochloride
CID 119399943
(2R)-2-amino-N-(2-cyanophenyl)-4-methylpentanamide
CID 104902583

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide?
The IUPAC name of (2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide (CID 119704819) is (2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide?
The canonical SMILES for (2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide is CC(=O)Nc1cccc(NC(=O)[C@@H](N)CC(C)C)c1C.
What is the InChIKey of (2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide?
The InChIKey is XDCWTUVGZQXGTC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-9(2)8-12(16)15(20)18-14-7-5-6-13(10(14)3)17-11(4)19/h5-7,9,12H,8,16H2,1-4H3,(H,17,19)(H,18,20)/t12-/m0/s1.
What are the key properties of (2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide?
(2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide has a molecular weight of 277.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetamido-2-methylphenyl)-2-amino-4-methylpentanamide is sourced from PubChem (CID 119704819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).