3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid

C14H20N2O3 — CID 61159314

IUPAC3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid
SMILESCC(C)C(N)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-9(2)13(15)14(19)16-11(8-12(17)18)10-6-4-3-5-7-10/h3-7,9,11,13H,8,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyPMTWWRWJCFXXCU-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.30
Rot. Bonds6

About 3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid

3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid (PubChem CID 61159314) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid
PubChem CID61159314
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid
SMILESCC(C)C(N)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-9(2)13(15)14(19)16-11(8-12(17)18)10-6-4-3-5-7-10/h3-7,9,11,13H,8,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyPMTWWRWJCFXXCU-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

2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide
CID 114010258
3-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 61159315
3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 122483135
(3R)-3-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 129249183
(2S)-2-amino-N-[(1S,2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,2-diphenylethyl]-3-methylbutanamide
CID 56956524
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 102303227
2-amino-3-methyl-N-(1-phenylpropyl)pentanamide
CID 62305056
4-[(2-amino-3-methylpentanoyl)amino]-4-phenylbutanoic acid
CID 61162447
2-amino-N-(2-hydroxy-1-phenylethyl)propanamide
CID 63183565
3-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-phenylpropanoic acid
CID 61202418
(2R)-2-amino-N-(3-methyl-1-phenylbutyl)propanamide
CID 78972266

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid (CID 61159314) is 3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid is CC(C)C(N)C(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid?
The InChIKey is PMTWWRWJCFXXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)13(15)14(19)16-11(8-12(17)18)10-6-4-3-5-7-10/h3-7,9,11,13H,8,15H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid?
3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic 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 3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 61159314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).