trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid

C20H21NO4 — CID 10593170

IUPACtrans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid
SMILESNC(CCc1cccc(-c2ccccc2)c1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C20H21NO4/c21-20(19(24)25,17-12-16(17)18(22)23)10-9-13-5-4-8-15(11-13)14-6-2-1-3-7-14/h1-8,11,16-17H,9-10,12,21H2,(H,22,23)(H,24,25)/t16-,17-,20?/m0/s1
InChIKeySMQMSJRCILTZPI-NBJLRHFZSA-N
MW339.39 g/mol
LogP2.79
Rot. Bonds7

About trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid (PubChem CID 10593170) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid
PubChem CID10593170
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nametrans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid
SMILESNC(CCc1cccc(-c2ccccc2)c1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C20H21NO4/c21-20(19(24)25,17-12-16(17)18(22)23)10-9-13-5-4-8-15(11-13)14-6-2-1-3-7-14/h1-8,11,16-17H,9-10,12,21H2,(H,22,23)(H,24,25)/t16-,17-,20?/m0/s1
InChIKeySMQMSJRCILTZPI-NBJLRHFZSA-N
XLogP2.79
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.79
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-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid (CID 10593170) is trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid is NC(CCc1cccc(-c2ccccc2)c1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid?
The InChIKey is SMQMSJRCILTZPI-NBJLRHFZSA-N. The full InChI is InChI=1S/C20H21NO4/c21-20(19(24)25,17-12-16(17)18(22)23)10-9-13-5-4-8-15(11-13)14-6-2-1-3-7-14/h1-8,11,16-17H,9-10,12,21H2,(H,22,23)(H,24,25)/t16-,17-,20?/m0/s1.
What are the key properties of trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.79, 7 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-3-(3-phenylphenyl)propyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10593170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).