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

C8H12N2O5 — CID 58719615

IUPAC(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCNC(=O)[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
InChIInChI=1S/C8H12N2O5/c1-10-6(11)3-2(4(3)7(12)13)5(9)8(14)15/h2-5H,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t2-,3+,4+,5-/m0/s1
InChIKeyPLCHKMHJYYRLPT-RSJOWCBRSA-N
MW216.19 g/mol
LogP-1.91
Rot. Bonds4

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

(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 58719615) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID58719615
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCNC(=O)[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
InChIInChI=1S/C8H12N2O5/c1-10-6(11)3-2(4(3)7(12)13)5(9)8(14)15/h2-5H,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t2-,3+,4+,5-/m0/s1
InChIKeyPLCHKMHJYYRLPT-RSJOWCBRSA-N
XLogP-1.91
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid (CID 58719615) is (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid is CNC(=O)[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O.
What is the InChIKey of (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is PLCHKMHJYYRLPT-RSJOWCBRSA-N. The full InChI is InChI=1S/C8H12N2O5/c1-10-6(11)3-2(4(3)7(12)13)5(9)8(14)15/h2-5H,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t2-,3+,4+,5-/m0/s1.
What are the key properties of (1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid?
(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 216.19 g/mol, XLogP of -1.91, 4 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-(methylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 58719615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).