(2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid

C19H27N3O4 — CID 68539164

IUPAC(2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid
SMILESN#Cc1cccc(C[C@H](N)C(=O)O)c1.NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C10H10N2O2.C9H17NO2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14;10-7-9(6-8(11)12)4-2-1-3-5-9/h1-4,9H,5,12H2,(H,13,14);1-7,10H2,(H,11,12)/t9-;/m0./s1
InChIKeyKZWXBPRQAXFDKP-FVGYRXGTSA-N
MW361.44 g/mol
LogP1.88
Rot. Bonds6

About (2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid

(2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid (PubChem CID 68539164) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid
PubChem CID68539164
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid
SMILESN#Cc1cccc(C[C@H](N)C(=O)O)c1.NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C10H10N2O2.C9H17NO2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14;10-7-9(6-8(11)12)4-2-1-3-5-9/h1-4,9H,5,12H2,(H,13,14);1-7,10H2,(H,11,12)/t9-;/m0./s1
InChIKeyKZWXBPRQAXFDKP-FVGYRXGTSA-N
XLogP1.88
TPSA150.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid
CID 68535655
2-[1-[[(2-amino-3-phenylpropanoyl)amino]methyl]cyclohexyl]acetic acid
CID 11507997
2-[1-(aminomethyl)cyclohexyl]-N-[(4-cyanophenyl)methyl]acetamide
CID 104677749
2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid
CID 81164897
sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
CID 18668043
N-[(3-cyanophenyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111520470
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
2-[1-[[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10155895
2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrobromide
CID 66875980
2-aminoacetic acid;bis(2-amino-3-phenylpropanoic acid)
CID 19809864
2-aminoacetic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22820957
2-aminoacetic acid;2-amino-3-phenylpropanoic acid
CID 22149659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid?
The IUPAC name of (2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid (CID 68539164) is (2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid?
The canonical SMILES for (2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid is N#Cc1cccc(C[C@H](N)C(=O)O)c1.NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of (2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid?
The InChIKey is KZWXBPRQAXFDKP-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H10N2O2.C9H17NO2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14;10-7-9(6-8(11)12)4-2-1-3-5-9/h1-4,9H,5,12H2,(H,13,14);1-7,10H2,(H,11,12)/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid?
(2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid has a molecular weight of 361.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 68539164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).