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

C12H13NO4 — CID 5311344

IUPAC(1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid
SMILESN[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1c1ccccc1
InChIInChI=1S/C12H13NO4/c13-10(12(16)17)8-7(9(8)11(14)15)6-4-2-1-3-5-6/h1-5,7-10H,13H2,(H,14,15)(H,16,17)/t7-,8+,9+,10+/m1/s1
InChIKeyIFLWVSHRWAIVQF-KATARQTJSA-N
MW235.24 g/mol
LogP0.51
Rot. Bonds4

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

(1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 5311344) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid
PubChem CID5311344
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid
SMILESN[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1c1ccccc1
InChIInChI=1S/C12H13NO4/c13-10(12(16)17)8-7(9(8)11(14)15)6-4-2-1-3-5-6/h1-5,7-10H,13H2,(H,14,15)(H,16,17)/t7-,8+,9+,10+/m1/s1
InChIKeyIFLWVSHRWAIVQF-KATARQTJSA-N
XLogP0.51
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid (CID 5311344) is (1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid is N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1c1ccccc1.
What is the InChIKey of (1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is IFLWVSHRWAIVQF-KATARQTJSA-N. The full InChI is InChI=1S/C12H13NO4/c13-10(12(16)17)8-7(9(8)11(14)15)6-4-2-1-3-5-6/h1-5,7-10H,13H2,(H,14,15)(H,16,17)/t7-,8+,9+,10+/m1/s1.
What are the key properties of (1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid?
(1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 5311344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).