2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid

C15H21NO3 — CID 82045020

IUPAC2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid
SMILESCC(=O)N(Cc1ccccc1C)C(C(=O)O)C(C)C
InChIInChI=1S/C15H21NO3/c1-10(2)14(15(18)19)16(12(4)17)9-13-8-6-5-7-11(13)3/h5-8,10,14H,9H2,1-4H3,(H,18,19)
InChIKeyOZTKRHJKMOWNAE-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.45
Rot. Bonds5

About 2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid

2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid (PubChem CID 82045020) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid
PubChem CID82045020
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid
SMILESCC(=O)N(Cc1ccccc1C)C(C(=O)O)C(C)C
InChIInChI=1S/C15H21NO3/c1-10(2)14(15(18)19)16(12(4)17)9-13-8-6-5-7-11(13)3/h5-8,10,14H,9H2,1-4H3,(H,18,19)
InChIKeyOZTKRHJKMOWNAE-UHFFFAOYSA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127
3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
CID 61411468
2-[butan-2-yl-[methyl-[(2-methylphenyl)methyl]carbamoyl]amino]acetic acid
CID 61411470
N-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 88758364
(2R)-2-amino-N,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide
CID 79011463
3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid
CID 105354282
2-[methyl-[2-(2-methylphenyl)acetyl]amino]propanoic acid
CID 62627248
3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 82327858
2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid
CID 82045184
N-[(2-methylphenyl)methyl]-N-propan-2-yloxolane-2-carboxamide
CID 42789460
(2S)-N-methyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]propanamide
CID 100568207
(2R)-N-methyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]propanamide
CID 100568199

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid (CID 82045020) is 2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid is CC(=O)N(Cc1ccccc1C)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid?
The InChIKey is OZTKRHJKMOWNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)14(15(18)19)16(12(4)17)9-13-8-6-5-7-11(13)3/h5-8,10,14H,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid?
2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 82045020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).