4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid

C14H19N3O4 — CID 107809515

IUPAC4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1cccc(C(N)=O)c1
InChIInChI=1S/C14H19N3O4/c1-14(2,7-6-11(18)19)17-13(21)16-10-5-3-4-9(8-10)12(15)20/h3-5,8H,6-7H2,1-2H3,(H2,15,20)(H,18,19)(H2,16,17,21)
InChIKeyGERSBVRXCBMPNC-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.55
Rot. Bonds6

About 4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid

4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 107809515) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID107809515
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1cccc(C(N)=O)c1
InChIInChI=1S/C14H19N3O4/c1-14(2,7-6-11(18)19)17-13(21)16-10-5-3-4-9(8-10)12(15)20/h3-5,8H,6-7H2,1-2H3,(H2,15,20)(H,18,19)(H2,16,17,21)
InChIKeyGERSBVRXCBMPNC-UHFFFAOYSA-N
XLogP1.55
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(carbamoylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119357561
4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122086280
4-methyl-4-[(3-pyrazol-1-ylphenyl)carbamoylamino]pentanoic acid
CID 122076454
4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid
CID 122088062
4-methyl-4-[[3-(2-oxoazetidin-1-yl)phenyl]carbamoylamino]pentanoic acid
CID 122092164
4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122087045
4-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoylamino)pentanoic acid
CID 122094608
4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 119357214
4-methyl-4-[(3-pyridin-2-yloxyphenyl)carbamoylamino]pentanoic acid
CID 122085969
4-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122086537
4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122076618
4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107576260

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid (CID 107809515) is 4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)Nc1cccc(C(N)=O)c1.
What is the InChIKey of 4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is GERSBVRXCBMPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-14(2,7-6-11(18)19)17-13(21)16-10-5-3-4-9(8-10)12(15)20/h3-5,8H,6-7H2,1-2H3,(H2,15,20)(H,18,19)(H2,16,17,21).
What are the key properties of 4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid?
4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 107809515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).