cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid

C27H28N2O4 — CID 118676098

IUPACcis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCC[C@@H](Oc1ccc([C@H]2C[C@H]2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-3-24(18-7-5-4-6-8-18)33-25-14-11-19(21-16-22(21)26(30)31)15-23(25)29-27(32)28-20-12-9-17(2)10-13-20/h4-15,21-22,24H,3,16H2,1-2H3,(H,30,31)(H2,28,29,32)/t21-,22-,24-/m1/s1
InChIKeyZOELCFDIUJQMQU-CQOQZXRMSA-N
MW444.53 g/mol
LogP6.36
Rot. Bonds8

About cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118676098) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118676098
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Namecis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCC[C@@H](Oc1ccc([C@H]2C[C@H]2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-3-24(18-7-5-4-6-8-18)33-25-14-11-19(21-16-22(21)26(30)31)15-23(25)29-27(32)28-20-12-9-17(2)10-13-20/h4-15,21-22,24H,3,16H2,1-2H3,(H,30,31)(H2,28,29,32)/t21-,22-,24-/m1/s1
InChIKeyZOELCFDIUJQMQU-CQOQZXRMSA-N
XLogP6.36
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid
CID 90458836
1-[2-[cyclopropyl(phenyl)methoxy]-5-(4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 144715854
2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid
CID 123345167
cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676128
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676125
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
(2R)-N-(4-methylphenyl)-2-phenylbutanamide
CID 835806
1-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)urea
CID 16640797
cis-(1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-(3-phenylpropyl)pyrrole-2-carbonyl]amino]-4-methoxyphenyl]cyclopropane-1-carboxylic acid
CID 155451527
4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexane-1-carboxylic acid
CID 59278786
3-[3-[(4-methylphenyl)carbamoylamino]-4-(3-phenylpropoxy)phenyl]butanoic acid
CID 90457617
cis-(1S,2R)-N-(2-methoxy-5-methylphenyl)-2-phenylcyclopropane-1-carboxamide
CID 868729

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid (CID 118676098) is cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid is CC[C@@H](Oc1ccc([C@H]2C[C@H]2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZOELCFDIUJQMQU-CQOQZXRMSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-3-24(18-7-5-4-6-8-18)33-25-14-11-19(21-16-22(21)26(30)31)15-23(25)29-27(32)28-20-12-9-17(2)10-13-20/h4-15,21-22,24H,3,16H2,1-2H3,(H,30,31)(H2,28,29,32)/t21-,22-,24-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 444.53 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118676098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).