2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid

C14H18N2O3 — CID 115452993

IUPAC2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid
SMILESNCC1(C(=O)NC(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C14H18N2O3/c15-9-14(6-7-14)13(19)16-11(12(17)18)8-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2,(H,16,19)(H,17,18)
InChIKeyGTBHCIBYRNZPND-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.54
Rot. Bonds6

About 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid

2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid (PubChem CID 115452993) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid
PubChem CID115452993
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid
SMILESNCC1(C(=O)NC(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C14H18N2O3/c15-9-14(6-7-14)13(19)16-11(12(17)18)8-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2,(H,16,19)(H,17,18)
InChIKeyGTBHCIBYRNZPND-UHFFFAOYSA-N
XLogP0.54
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 115294488
1-(aminomethyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]cyclohexane-1-carboxamide
CID 107860983
(2R)-2-[(3-aminooxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 103869030
1-(aminomethyl)-N-phenylmethoxycyclopropane-1-carboxamide
CID 115453414
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
4-(aminomethyl)-N-(1-hydroxy-3-phenylpropan-2-yl)oxane-4-carboxamide
CID 115439571
(2S)-2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 82758703
(2R)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-phenylpropanoic acid
CID 104902044
(2R)-2-[[(2R)-2,3-diaminopropanoyl]amino]-3-phenylpropanoic acid
CID 11949370
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid (CID 115452993) is 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid is NCC1(C(=O)NC(Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is GTBHCIBYRNZPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c15-9-14(6-7-14)13(19)16-11(12(17)18)8-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2,(H,16,19)(H,17,18).
What are the key properties of 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid?
2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 262.31 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 115452993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).