(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid

C14H22N2O5 — CID 58719622

IUPAC(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESN[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1C(=O)NCC1CCCCC1
InChIInChI=1S/C14H22N2O5/c15-11(14(20)21)8-9(10(8)13(18)19)12(17)16-6-7-4-2-1-3-5-7/h7-11H,1-6,15H2,(H,16,17)(H,18,19)(H,20,21)/t8-,9+,10+,11-/m0/s1
InChIKeyILFPQVCZEFAYTL-ZDCRXTMVSA-N
MW298.34 g/mol
LogP0.04
Rot. Bonds6

About (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid

(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 58719622) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID58719622
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESN[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1C(=O)NCC1CCCCC1
InChIInChI=1S/C14H22N2O5/c15-11(14(20)21)8-9(10(8)13(18)19)12(17)16-6-7-4-2-1-3-5-7/h7-11H,1-6,15H2,(H,16,17)(H,18,19)(H,20,21)/t8-,9+,10+,11-/m0/s1
InChIKeyILFPQVCZEFAYTL-ZDCRXTMVSA-N
XLogP0.04
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
CID 5310979
(1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922128
(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid
CID 58719615
(1R,2S,3S,4R)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18557804
2-amino-N-(cyclohexylmethyl)propanamide
CID 43215382
4-(cyclohexylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63782948
cis-(1R,2S)-2-(cyclohexylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 40637638
2-amino-N-(cyclooctylmethyl)propanamide;hydrochloride
CID 119299452
N-(cyclohexylmethyl)adamantane-2-carboxamide
CID 55435889
(1S,6S)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27485091
(1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27485089
1-(cyclobutylmethyl)-3-(cyclohexylmethyl)urea
CID 155200065

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid (CID 58719622) is (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid is N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1C(=O)NCC1CCCCC1.
What is the InChIKey of (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is ILFPQVCZEFAYTL-ZDCRXTMVSA-N. The full InChI is InChI=1S/C14H22N2O5/c15-11(14(20)21)8-9(10(8)13(18)19)12(17)16-6-7-4-2-1-3-5-7/h7-11H,1-6,15H2,(H,16,17)(H,18,19)(H,20,21)/t8-,9+,10+,11-/m0/s1.
What are the key properties of (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid?
(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 58719622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).