2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid

C16H22N2O3 — CID 81164897

IUPAC2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C16H22N2O3/c17-13(9-12-5-2-1-3-6-12)15(21)18-11-16(7-4-8-16)10-14(19)20/h1-3,5-6,13H,4,7-11,17H2,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyFIUNAJJUIAHVQW-ZDUSSCGKSA-N
MW290.36 g/mol
LogP1.32
Rot. Bonds7

About 2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid

2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid (PubChem CID 81164897) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid
PubChem CID81164897
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C16H22N2O3/c17-13(9-12-5-2-1-3-6-12)15(21)18-11-16(7-4-8-16)10-14(19)20/h1-3,5-6,13H,4,7-11,17H2,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyFIUNAJJUIAHVQW-ZDUSSCGKSA-N
XLogP1.32
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[(2-amino-3-phenylpropanoyl)amino]methyl]cyclohexyl]acetic acid
CID 11507997
2-[1-[[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10155895
(2R)-2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-phenylpropanamide
CID 81433594
(2S)-2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-phenylpropanamide
CID 81433068
2-[1-[[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10292134
(2S)-2-amino-N-[(1-methylcyclobutyl)methyl]-3-phenylpropanamide
CID 103797671
(2S)-2-amino-N-[(1-hydroxycyclohexyl)methyl]-3-phenylpropanamide
CID 79004655
(2S)-2-amino-N-[[1-(dimethylamino)cyclopentyl]methyl]-3-phenylpropanamide
CID 81494200
2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10292811
2-[1-[[(3-amino-2-phenylpropanoyl)amino]methyl]cyclobutyl]acetic acid
CID 81164548
(3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
CID 90738461
(2S)-2-amino-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-phenylpropanamide
CID 119293561

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid (CID 81164897) is 2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid is N[C@@H](Cc1ccccc1)C(=O)NCC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid?
The InChIKey is FIUNAJJUIAHVQW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-13(9-12-5-2-1-3-6-12)15(21)18-11-16(7-4-8-16)10-14(19)20/h1-3,5-6,13H,4,7-11,17H2,(H,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of 2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid?
2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81164897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).