2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid

C15H20N2O5 — CID 108865131

IUPAC2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(=O)Oc1cccc(NC(=O)NC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C15H20N2O5/c1-9(2)7-13(14(19)20)17-15(21)16-11-5-4-6-12(8-11)22-10(3)18/h4-6,8-9,13H,7H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyCVSMMFLLCAHMID-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.23
Rot. Bonds6

About 2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid

2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 108865131) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID108865131
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(=O)Oc1cccc(NC(=O)NC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C15H20N2O5/c1-9(2)7-13(14(19)20)17-15(21)16-11-5-4-6-12(8-11)22-10(3)18/h4-6,8-9,13H,7H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyCVSMMFLLCAHMID-UHFFFAOYSA-N
XLogP2.23
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
(2R)-2-[(3-ethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976235
(2S)-N-hydroxy-2-[(3-methoxyphenyl)carbamoylamino]-4-methylpentanamide
CID 71584556
[3-(benzhydrylcarbamoylamino)phenyl] acetate
CID 108865115
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid
CID 43096922
4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
CID 61187819
(2R)-4-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119364531
(2R)-4-methyl-2-[[(2R)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
CID 27209117
[3-[1-(4-ethylphenyl)ethylcarbamoylamino]phenyl] acetate
CID 108865137
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
(2R)-4-methyl-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119363288

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid (CID 108865131) is 2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid is CC(=O)Oc1cccc(NC(=O)NC(CC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is CVSMMFLLCAHMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-9(2)7-13(14(19)20)17-15(21)16-11-5-4-6-12(8-11)22-10(3)18/h4-6,8-9,13H,7H2,1-3H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid?
2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 108865131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).