(1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid

C24H29NO2 — CID 23250032

IUPAC(1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid
SMILESC=CCN([C@H]1[C@H](Cc2ccccc2)CC[C@@H]1C(=O)O)[C@@H](C)c1ccccc1
InChIInChI=1S/C24H29NO2/c1-3-16-25(18(2)20-12-8-5-9-13-20)23-21(14-15-22(23)24(26)27)17-19-10-6-4-7-11-19/h3-13,18,21-23H,1,14-17H2,2H3,(H,26,27)/t18-,21-,22-,23-/m0/s1
InChIKeyOLONGEUBWJELGE-QGQQZZQASA-N
MW363.50 g/mol
LogP4.96
Rot. Bonds8

About (1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid

(1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid (PubChem CID 23250032) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid
PubChem CID23250032
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid
SMILESC=CCN([C@H]1[C@H](Cc2ccccc2)CC[C@@H]1C(=O)O)[C@@H](C)c1ccccc1
InChIInChI=1S/C24H29NO2/c1-3-16-25(18(2)20-12-8-5-9-13-20)23-21(14-15-22(23)24(26)27)17-19-10-6-4-7-11-19/h3-13,18,21-23H,1,14-17H2,2H3,(H,26,27)/t18-,21-,22-,23-/m0/s1
InChIKeyOLONGEUBWJELGE-QGQQZZQASA-N
XLogP4.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid (CID 23250032) is (1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid is C=CCN([C@H]1[C@H](Cc2ccccc2)CC[C@@H]1C(=O)O)[C@@H](C)c1ccccc1.
What is the InChIKey of (1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid?
The InChIKey is OLONGEUBWJELGE-QGQQZZQASA-N. The full InChI is InChI=1S/C24H29NO2/c1-3-16-25(18(2)20-12-8-5-9-13-20)23-21(14-15-22(23)24(26)27)17-19-10-6-4-7-11-19/h3-13,18,21-23H,1,14-17H2,2H3,(H,26,27)/t18-,21-,22-,23-/m0/s1.
What are the key properties of (1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid?
(1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid has a molecular weight of 363.50 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-3-benzyl-2-[[(1S)-1-phenylethyl]-prop-2-enylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 23250032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).