2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid

C17H26N2O3 — CID 122000555

IUPAC2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid
SMILESCCCC(Cc1ccccc1)NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C17H26N2O3/c1-4-8-15(11-14-9-6-5-7-10-14)18-17(22)19(3)12-13(2)16(20)21/h5-7,9-10,13,15H,4,8,11-12H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyQQBFEEWBZDSODD-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.76
Rot. Bonds8

About 2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid

2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid (PubChem CID 122000555) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid
PubChem CID122000555
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid
SMILESCCCC(Cc1ccccc1)NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C17H26N2O3/c1-4-8-15(11-14-9-6-5-7-10-14)18-17(22)19(3)12-13(2)16(20)21/h5-7,9-10,13,15H,4,8,11-12H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyQQBFEEWBZDSODD-UHFFFAOYSA-N
XLogP2.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[(2R)-2-hydroxypropyl]-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027582
2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 122002618
(2S)-2-amino-N-(1-phenylpentan-2-yl)propanamide
CID 119317190
2-(1-phenylpentan-2-ylamino)propanoic acid
CID 122035581
(2R)-2-[[methyl(propyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 104902324
2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122013382
4-[[2-methylpropyl(propyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027203
2-(1-phenylpentan-2-ylamino)hexanoic acid
CID 122039601
2-amino-3-methyl-N-(1-phenylpentan-2-yl)pentanamide;hydrochloride
CID 119772630
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027258
3-[(2-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 64694951
4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027271

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid (CID 122000555) is 2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid is CCCC(Cc1ccccc1)NC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid?
The InChIKey is QQBFEEWBZDSODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-4-8-15(11-14-9-6-5-7-10-14)18-17(22)19(3)12-13(2)16(20)21/h5-7,9-10,13,15H,4,8,11-12H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid?
2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid has a molecular weight of 306.41 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 122000555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).