trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid

C13H15NO4 — CID 10705747

IUPACtrans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid
SMILESNC(Cc1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C13H15NO4/c14-13(12(17)18,10-6-9(10)11(15)16)7-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)/t9-,10-,13?/m0/s1
InChIKeyXQZXVWQHFHFIIL-UCBNGSGESA-N
MW249.27 g/mol
LogP0.73
Rot. Bonds5

About trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid (PubChem CID 10705747) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid
PubChem CID10705747
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nametrans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid
SMILESNC(Cc1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C13H15NO4/c14-13(12(17)18,10-6-9(10)11(15)16)7-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)/t9-,10-,13?/m0/s1
InChIKeyXQZXVWQHFHFIIL-UCBNGSGESA-N
XLogP0.73
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid (CID 10705747) is trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid is NC(Cc1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid?
The InChIKey is XQZXVWQHFHFIIL-UCBNGSGESA-N. The full InChI is InChI=1S/C13H15NO4/c14-13(12(17)18,10-6-9(10)11(15)16)7-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)/t9-,10-,13?/m0/s1.
What are the key properties of trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10705747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).