2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid

C7H8N2O4 — CID 70013860

IUPAC2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid
SMILESN#CC1C(C(=O)O)C1C(N)C(=O)O
InChIInChI=1S/C7H8N2O4/c8-1-2-3(4(2)6(10)11)5(9)7(12)13/h2-5H,9H2,(H,10,11)(H,12,13)
InChIKeyRVMTXBZZOHIAQW-UHFFFAOYSA-N
MW184.15 g/mol
LogP-1.13
Rot. Bonds3

About 2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid

2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid (PubChem CID 70013860) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid
PubChem CID70013860
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid
SMILESN#CC1C(C(=O)O)C1C(N)C(=O)O
InChIInChI=1S/C7H8N2O4/c8-1-2-3(4(2)6(10)11)5(9)7(12)13/h2-5H,9H2,(H,10,11)(H,12,13)
InChIKeyRVMTXBZZOHIAQW-UHFFFAOYSA-N
XLogP-1.13
TPSA124.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
CID 5310979
(1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-(trifluoromethyl)cyclopropane-1-carboxylic acid;(1R,2R,3R)-2-[(S)-amino(carboxy)methyl]-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 160770564
(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid
CID 58719615
(1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(2-fluoroethyl)cyclopropane-1-carboxylic acid
CID 59925065
(1R,2R,3R)-2-[(S)-amino(carboxy)methyl]-3-propylcyclopropane-1-carboxylic acid
CID 15382774
2-[amino(carboxy)methyl]-3-(2-carboxyethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 70169674
(1R,2R,3R)-2-[(R)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid
CID 10681240
(1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid
CID 70003963
3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68583846
(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 58719622
2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid
CID 70014749
2-[amino(carboxy)methyl]-3-[2-(2H-tetrazol-5-yl)ethyl]cyclopropane-1-carboxylic acid
CID 70168229

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid (CID 70013860) is 2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid is N#CC1C(C(=O)O)C1C(N)C(=O)O.
What is the InChIKey of 2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid?
The InChIKey is RVMTXBZZOHIAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c8-1-2-3(4(2)6(10)11)5(9)7(12)13/h2-5H,9H2,(H,10,11)(H,12,13).
What are the key properties of 2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid?
2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of -1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid is sourced from PubChem (CID 70013860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).