4-[(2,5-Difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid

C19H20F2N2O3 — CID 122000989

IUPAC4-[(2,5-difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid
SMILESC1=CC=C(C=C1)CC(CCC(=O)O)NC(=O)NCC2=C(C=CC(=C2)F)F
InChIInChI=1S/C19H20F2N2O3/c20-15-6-8-17(21)14(11-15)12-22-19(26)23-16(7-9-18(24)25)10-13-4-2-1-3-5-13/h1-6,8,11,16H,7,9-10,12H2,(H,24,25)(H2,22,23,26)
InChIKeyZQYHXDJMTWVWSH-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.90
Rot. Bonds8

About 4-[(2,5-Difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid

4-[(2,5-Difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid (PubChem CID 122000989) has the molecular formula C19H20F2N2O3 and a molecular weight of 362.40 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(2,5-Difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid
PubChem CID122000989
Molecular FormulaC19H20F2N2O3
Molecular Weight362.40 g/mol
Exact Mass362.14
IUPAC Name4-[(2,5-difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid
SMILESC1=CC=C(C=C1)CC(CCC(=O)O)NC(=O)NCC2=C(C=CC(=C2)F)F
InChIInChI=1S/C19H20F2N2O3/c20-15-6-8-17(21)14(11-15)12-22-19(26)23-16(7-9-18(24)25)10-13-4-2-1-3-5-13/h1-6,8,11,16H,7,9-10,12H2,(H,24,25)(H2,22,23,26)
InChIKeyZQYHXDJMTWVWSH-UHFFFAOYSA-N
XLogP2.90
TPSA78.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity458

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-Difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(2,5-Difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid (CID 122000989) is 4-[(2,5-difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(2,5-Difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(2,5-Difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid is C1=CC=C(C=C1)CC(CCC(=O)O)NC(=O)NCC2=C(C=CC(=C2)F)F.
What is the InChIKey of 4-[(2,5-Difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid?
The InChIKey is ZQYHXDJMTWVWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3/c20-15-6-8-17(21)14(11-15)12-22-19(26)23-16(7-9-18(24)25)10-13-4-2-1-3-5-13/h1-6,8,11,16H,7,9-10,12H2,(H,24,25)(H2,22,23,26).
What are the key properties of 4-[(2,5-Difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid?
4-[(2,5-Difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid has a molecular weight of 362.40 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-Difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122000989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).