1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid

C16H22N2O3 — CID 115913984

IUPAC1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCCCC(CN)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H22N2O3/c1-2-3-11(10-17)14(19)18-13-6-4-12(5-7-13)16(8-9-16)15(20)21/h4-7,11H,2-3,8-10,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyIGLCMZXCTNHHJE-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.12
Rot. Bonds7

About 1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid

1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 115913984) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID115913984
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCCCC(CN)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H22N2O3/c1-2-3-11(10-17)14(19)18-13-6-4-12(5-7-13)16(8-9-16)15(20)21/h4-7,11H,2-3,8-10,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyIGLCMZXCTNHHJE-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557931
1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912872
ethyl N-[4-[2-(aminomethyl)pentanoylamino]phenyl]carbamate
CID 65225386
1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 103930629
methyl 4-[2-(aminomethyl)pentanoylamino]benzoate
CID 65229383
(E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid
CID 115342316
1-[4-(ethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557944
2-(aminomethyl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]pentanamide
CID 65224864
1-[4-(pentanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557929
2-(aminomethyl)-N-(3-chloro-4-methylphenyl)pentanamide
CID 65224354
1-[4-(ethylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557953
5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid
CID 65229252

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 115913984) is 1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid is CCCC(CN)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is IGLCMZXCTNHHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-3-11(10-17)14(19)18-13-6-4-12(5-7-13)16(8-9-16)15(20)21/h4-7,11H,2-3,8-10,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115913984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).