4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid

C20H29N3O4 — CID 122086280

IUPAC4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C20H29N3O4/c1-20(2,12-11-17(24)25)23-19(27)22-16-10-6-9-15(13-16)21-18(26)14-7-4-3-5-8-14/h6,9-10,13-14H,3-5,7-8,11-12H2,1-2H3,(H,21,26)(H,24,25)(H2,22,23,27)
InChIKeyVDQFGOIYSXZSOW-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.97
Rot. Bonds7

About 4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid

4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 122086280) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID122086280
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C20H29N3O4/c1-20(2,12-11-17(24)25)23-19(27)22-16-10-6-9-15(13-16)21-18(26)14-7-4-3-5-8-14/h6,9-10,13-14H,3-5,7-8,11-12H2,1-2H3,(H,21,26)(H,24,25)(H2,22,23,27)
InChIKeyVDQFGOIYSXZSOW-UHFFFAOYSA-N
XLogP3.97
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107809515
4-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoylamino)pentanoic acid
CID 122094608
4-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122076790
N-[3-[(2-amino-2-methylpentanoyl)amino]phenyl]cyclohexanecarboxamide
CID 119814665
N-[3-[(2-methoxyacetyl)amino]phenyl]cyclohexanecarboxamide
CID 47022982
N-[3-(butanoylamino)phenyl]cyclopentanecarboxamide
CID 47309445
4-methyl-4-[[3-(2-oxoazetidin-1-yl)phenyl]carbamoylamino]pentanoic acid
CID 122092164
4-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122086537
4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid
CID 122086252
4-methyl-4-[(3-pyrazol-1-ylphenyl)carbamoylamino]pentanoic acid
CID 122076454
N-(3-acetamidophenyl)cyclobutanecarboxamide
CID 2666370
N-[3-(3-phenylpropanoylamino)phenyl]cyclohexanecarboxamide
CID 17222847

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid (CID 122086280) is 4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1.
What is the InChIKey of 4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is VDQFGOIYSXZSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-20(2,12-11-17(24)25)23-19(27)22-16-10-6-9-15(13-16)21-18(26)14-7-4-3-5-8-14/h6,9-10,13-14H,3-5,7-8,11-12H2,1-2H3,(H,21,26)(H,24,25)(H2,22,23,27).
What are the key properties of 4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid?
4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 375.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122086280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).