3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid

C15H22N2O3S — CID 79511809

IUPAC3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESNCC1CCC(C(=O)NC(CC(=O)O)c2cccs2)CC1
InChIInChI=1S/C15H22N2O3S/c16-9-10-3-5-11(6-4-10)15(20)17-12(8-14(18)19)13-2-1-7-21-13/h1-2,7,10-12H,3-6,8-9,16H2,(H,17,20)(H,18,19)
InChIKeyPWVHRJMPTZJFNH-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.15
Rot. Bonds6

About 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid

3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 79511809) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID79511809
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESNCC1CCC(C(=O)NC(CC(=O)O)c2cccs2)CC1
InChIInChI=1S/C15H22N2O3S/c16-9-10-3-5-11(6-4-10)15(20)17-12(8-14(18)19)13-2-1-7-21-13/h1-2,7,10-12H,3-6,8-9,16H2,(H,17,20)(H,18,19)
InChIKeyPWVHRJMPTZJFNH-UHFFFAOYSA-N
XLogP2.15
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic 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

(3R)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124704357
(3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124700640
(3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124704349
methyl 3-[(3-aminocyclopentanecarbonyl)amino]-3-thiophen-2-ylpropanoate
CID 66009978
3-(dicyclopropylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727742
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
(3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 124705094
methyl 3-(piperidine-4-carbonylamino)-3-thiophen-2-ylpropanoate
CID 43709862
4-amino-N-[(1R)-1-thiophen-2-ylethyl]cyclohexane-1-carboxamide
CID 81408620
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312
3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid
CID 43727644
3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid
CID 79198684

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid (CID 79511809) is 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid is NCC1CCC(C(=O)NC(CC(=O)O)c2cccs2)CC1.
What is the InChIKey of 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is PWVHRJMPTZJFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c16-9-10-3-5-11(6-4-10)15(20)17-12(8-14(18)19)13-2-1-7-21-13/h1-2,7,10-12H,3-6,8-9,16H2,(H,17,20)(H,18,19).
What are the key properties of 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid?
3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 79511809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).