3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid

C23H27NO3 — CID 171096841

IUPAC3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC(C)c1ccc([C@@H](NC(=O)C2CCC(C(=O)O)C2)c2ccccc2)cc1
InChIInChI=1S/C23H27NO3/c1-15(2)16-8-10-18(11-9-16)21(17-6-4-3-5-7-17)24-22(25)19-12-13-20(14-19)23(26)27/h3-11,15,19-21H,12-14H2,1-2H3,(H,24,25)(H,26,27)/t19?,20?,21-/m0/s1
InChIKeyMKGYLKCZGMWKOZ-CBNMVNINSA-N
MW365.47 g/mol
LogP4.52
Rot. Bonds6

About 3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid

3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 171096841) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID171096841
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC(C)c1ccc([C@@H](NC(=O)C2CCC(C(=O)O)C2)c2ccccc2)cc1
InChIInChI=1S/C23H27NO3/c1-15(2)16-8-10-18(11-9-16)21(17-6-4-3-5-7-17)24-22(25)19-12-13-20(14-19)23(26)27/h3-11,15,19-21H,12-14H2,1-2H3,(H,24,25)(H,26,27)/t19?,20?,21-/m0/s1
InChIKeyMKGYLKCZGMWKOZ-CBNMVNINSA-N
XLogP4.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-5-Biphenyl-4-yl-4-(2-carboxy-ethylcarbamoyl)-pentanoic acid
CID 44292164
1,2,2-Trimethyl-3-[(1-phenylethyl)carbamoyl]cyclopentanecarboxylic acid
CID 2827273
3-({[1-(4-Methylphenyl)propyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6465606
5-[(4-Methylbenzyl)amino]-5-oxopentanoic acid
CID 2169806
(2R,4S)-5-Biphenyl-4-yl-4-(5-carboxy-pentanoylamino)-2-methyl-pentanoic acid
CID 10386927
(2R,4S)-5-Biphenyl-4-yl-4-(4-carboxy-butyrylamino)-2-methyl-pentanoic acid
CID 11741513
(R)-2-[(S)-3-Biphenyl-4-yl-2-(2-carboxy-ethylcarbamoyl)-propyl]-hexanoic acid
CID 10048056
(2R,4S)-5-Biphenyl-4-yl-4-(2-carboxy-ethylcarbamoyl)-2-methyl-pentanoic acid
CID 10475044
2-((1-(((1R,2R)-2-benzylcyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11531417
2-((1-(((R)-1-phenylethyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11652860
2-Benzyl-4-(4-carboxy-butyrylamino)-5-phenyl-pentanoic acid
CID 14557727
4-(2-Carboxy-ethylcarbamoyl)-2-(4-isopropyl-benzyl)-5-(4-isopropyl-phenyl)-pentanoic acid
CID 44292382

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid (CID 171096841) is 3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid is CC(C)c1ccc([C@@H](NC(=O)C2CCC(C(=O)O)C2)c2ccccc2)cc1.
What is the InChIKey of 3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is MKGYLKCZGMWKOZ-CBNMVNINSA-N. The full InChI is InChI=1S/C23H27NO3/c1-15(2)16-8-10-18(11-9-16)21(17-6-4-3-5-7-17)24-22(25)19-12-13-20(14-19)23(26)27/h3-11,15,19-21H,12-14H2,1-2H3,(H,24,25)(H,26,27)/t19?,20?,21-/m0/s1.
What are the key properties of 3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid?
3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 365.47 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 171096841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).