3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid

C14H18F2N2O3 — CID 81066849

IUPAC3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCc1ccc(F)cc1F)CC(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-2-9(5-13(19)20)7-17-14(21)18-8-10-3-4-11(15)6-12(10)16/h3-4,6,9H,2,5,7-8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyAOEZWTJYINDFHM-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.26
Rot. Bonds7

About 3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid

3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid (PubChem CID 81066849) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.30 g/mol. Its IUPAC name is 3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid
PubChem CID81066849
Molecular FormulaC14H18F2N2O3
Molecular Weight300.30 g/mol
Exact Mass300.13
IUPAC Name3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCc1ccc(F)cc1F)CC(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-2-9(5-13(19)20)7-17-14(21)18-8-10-3-4-11(15)6-12(10)16/h3-4,6,9H,2,5,7-8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyAOEZWTJYINDFHM-UHFFFAOYSA-N
XLogP2.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,4-difluorophenyl)methylcarbamoylamino]butanoic acid
CID 62228725
2-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65222000
(2S,3S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 62227396
3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid
CID 81065977
3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide
CID 62726867
(2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62227773
2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 62229449
3-[[(4-fluorobenzoyl)amino]methyl]pentanoic acid
CID 81066397
3-[[(2-chloro-4,6-difluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 83072644
3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 82683792
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002036

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid (CID 81066849) is 3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)NCc1ccc(F)cc1F)CC(=O)O.
What is the InChIKey of 3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid?
The InChIKey is AOEZWTJYINDFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-2-9(5-13(19)20)7-17-14(21)18-8-10-3-4-11(15)6-12(10)16/h3-4,6,9H,2,5,7-8H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid?
3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid has a molecular weight of 300.30 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 81066849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).