2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid

C16H24N2O3 — CID 115432257

IUPAC2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(CC)(CN)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-3-16(4-2,11-17)15(21)18-13(14(19)20)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,17H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyPOFZLTFQBOZKEW-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.56
Rot. Bonds8

About 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid

2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 115432257) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid
PubChem CID115432257
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(CC)(CN)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-3-16(4-2,11-17)15(21)18-13(14(19)20)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,17H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyPOFZLTFQBOZKEW-UHFFFAOYSA-N
XLogP1.56
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-amino-2-ethylbutanoyl)amino]-3-phenylpropanoic acid
CID 103868984
2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid
CID 55102814
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
2-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 62836653
2-(aminomethyl)-2-ethyl-N-[(1S)-1-phenylethyl]butanamide
CID 115432548
2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid
CID 167835410
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864266
2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid
CID 106330586
(2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 11473902
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 72975437
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid (CID 115432257) is 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid is CCC(CC)(CN)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is POFZLTFQBOZKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-16(4-2,11-17)15(21)18-13(14(19)20)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,17H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid?
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 115432257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).