4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid

C20H22N2O3 — CID 122015385

IUPAC4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid
SMILESC[C@@]1(CNC(=O)NCc2ccc(C(=O)O)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-20(11-17(20)15-5-3-2-4-6-15)13-22-19(25)21-12-14-7-9-16(10-8-14)18(23)24/h2-10,17H,11-13H2,1H3,(H,23,24)(H2,21,22,25)/t17-,20-/m0/s1
InChIKeyQIWKPBQUECEXFA-PXNSSMCTSA-N
MW338.41 g/mol
LogP3.38
Rot. Bonds6

About 4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid

4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122015385) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid
PubChem CID122015385
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid
SMILESC[C@@]1(CNC(=O)NCc2ccc(C(=O)O)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-20(11-17(20)15-5-3-2-4-6-15)13-22-19(25)21-12-14-7-9-16(10-8-14)18(23)24/h2-10,17H,11-13H2,1H3,(H,23,24)(H2,21,22,25)/t17-,20-/m0/s1
InChIKeyQIWKPBQUECEXFA-PXNSSMCTSA-N
XLogP3.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(1-methylcyclopentyl)carbamoylamino]methyl]benzoic acid
CID 64686468
4-[[[1-(hydroxymethyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020828
4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid
CID 122007556
4-[[(2,2-dimethyloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122017118
3-methyl-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015395
4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid
CID 122002941
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
4-(benzamidomethyl)benzoic acid
CID 10879683
4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122010133
4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108899701

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid (CID 122015385) is 4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid is C[C@@]1(CNC(=O)NCc2ccc(C(=O)O)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of 4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is QIWKPBQUECEXFA-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20(11-17(20)15-5-3-2-4-6-15)13-22-19(25)21-12-14-7-9-16(10-8-14)18(23)24/h2-10,17H,11-13H2,1H3,(H,23,24)(H2,21,22,25)/t17-,20-/m0/s1.
What are the key properties of 4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid?
4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 338.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122015385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).