2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid

C14H20N2O3 — CID 61157521

IUPAC2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CC(N)c1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-9(2)13(14(18)19)16-12(17)8-11(15)10-6-4-3-5-7-10/h3-7,9,11,13H,8,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOYRRHLYOGMHVBU-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.30
Rot. Bonds6

About 2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid

2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid (PubChem CID 61157521) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
PubChem CID61157521
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CC(N)c1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-9(2)13(14(18)19)16-12(17)8-11(15)10-6-4-3-5-7-10/h3-7,9,11,13H,8,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOYRRHLYOGMHVBU-UHFFFAOYSA-N
XLogP1.30
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 79010019
methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
CID 43709430
3-amino-N-[(2R)-1-hydroxypropan-2-yl]-3-phenylpropanamide
CID 107218545
methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 63324348
(2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid
CID 18639227
(3S)-3-amino-3-(4-methylphenyl)-N-[(1R)-1-phenylethyl]propanamide
CID 122368237
(2R)-2-[(3-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869978
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
(3S)-3-amino-3-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]propanamide
CID 122368235
3-amino-3-phenyl-N-(4-phenylbutan-2-yl)propanamide;hydrochloride
CID 119948730
5-[(3-amino-3-phenylpropanoyl)amino]hexanoic acid
CID 82846293
(3S)-3-amino-N-[(2S)-1-[(3R,4S)-1-methoxy-4-methyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide;hydrochloride
CID 162323681

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid (CID 61157521) is 2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)CC(N)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid?
The InChIKey is OYRRHLYOGMHVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)13(14(18)19)16-12(17)8-11(15)10-6-4-3-5-7-10/h3-7,9,11,13H,8,15H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid?
2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 61157521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).