4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid

C23H24N2O4 — CID 156722151

IUPAC4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid
SMILESCC(C)[C@@H](OCc1cccc(C#N)c1)C(=O)NC1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C23H24N2O4/c1-15(2)20(29-14-17-5-3-4-16(12-17)13-24)21(26)25-23(10-11-23)19-8-6-18(7-9-19)22(27)28/h3-9,12,15,20H,10-11,14H2,1-2H3,(H,25,26)(H,27,28)/t20-/m1/s1
InChIKeyWQVGTOMHPVPWHI-HXUWFJFHSA-N
MW392.46 g/mol
LogP3.60
Rot. Bonds8

About 4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid

4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid (PubChem CID 156722151) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid
PubChem CID156722151
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid
SMILESCC(C)[C@@H](OCc1cccc(C#N)c1)C(=O)NC1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C23H24N2O4/c1-15(2)20(29-14-17-5-3-4-16(12-17)13-24)21(26)25-23(10-11-23)19-8-6-18(7-9-19)22(27)28/h3-9,12,15,20H,10-11,14H2,1-2H3,(H,25,26)(H,27,28)/t20-/m1/s1
InChIKeyWQVGTOMHPVPWHI-HXUWFJFHSA-N
XLogP3.60
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[(2R)-2-[(3-cyclopropylphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[1-[[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(3-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[(4-hydroxyphenyl)methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[(2R)-2-[[3-(methoxymethyl)phenyl]methoxy]-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 167539934
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid
CID 82140925
3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
CID 24695620
3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile
CID 66275457
N-(3-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187553
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852593
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
N-[1-(3-cyanophenyl)cyclopropyl]-2-(3-methylazetidin-1-yl)propanamide
CID 122153638
3-[(3-cyanophenyl)methoxy]-2-formamido-N-methylbutanamide
CID 164604451

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid (CID 156722151) is 4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid is CC(C)[C@@H](OCc1cccc(C#N)c1)C(=O)NC1(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid?
The InChIKey is WQVGTOMHPVPWHI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-15(2)20(29-14-17-5-3-4-16(12-17)13-24)21(26)25-23(10-11-23)19-8-6-18(7-9-19)22(27)28/h3-9,12,15,20H,10-11,14H2,1-2H3,(H,25,26)(H,27,28)/t20-/m1/s1.
What are the key properties of 4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid?
4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid has a molecular weight of 392.46 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(2R)-2-[(3-cyanophenyl)methoxy]-3-methylbutanoyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 156722151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).