4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid

C13H17N3O5 — CID 66003381

IUPAC4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)O
InChIInChI=1S/C13H17N3O5/c1-13(21,6-10(17)18)7-15-12(20)16-9-4-2-8(3-5-9)11(14)19/h2-5,21H,6-7H2,1H3,(H2,14,19)(H,17,18)(H2,15,16,20)
InChIKeyVEFSUHXLDIZCLY-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.13
Rot. Bonds6

About 4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid

4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66003381) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66003381
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)O
InChIInChI=1S/C13H17N3O5/c1-13(21,6-10(17)18)7-15-12(20)16-9-4-2-8(3-5-9)11(14)19/h2-5,21H,6-7H2,1H3,(H2,14,19)(H,17,18)(H2,15,16,20)
InChIKeyVEFSUHXLDIZCLY-UHFFFAOYSA-N
XLogP0.13
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66003486
1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea
CID 94797729
6-[(4-carbamoylphenyl)carbamoylamino]hexanoic acid
CID 61185640
4-[(2-ethylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001204
3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 66000811
4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001350
4-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003778
1-[(2R)-2-hydroxy-2-methylbutyl]-3-(4-methylphenyl)urea
CID 94799282
3-hydroxy-3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)butanoic acid
CID 114388661
3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 107642376
3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
CID 66003379
1-(4-chlorophenyl)-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 94797935

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid (CID 66003381) is 4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)O.
What is the InChIKey of 4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is VEFSUHXLDIZCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-13(21,6-10(17)18)7-15-12(20)16-9-4-2-8(3-5-9)11(14)19/h2-5,21H,6-7H2,1H3,(H2,14,19)(H,17,18)(H2,15,16,20).
What are the key properties of 4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 295.30 g/mol, XLogP of 0.13, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66003381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).