3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid

C19H24F2N2O4 — CID 119208095

IUPAC3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid
SMILESCC(NC(=O)C1CCCC1)C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H24F2N2O4/c1-12(22-18(26)14-4-2-3-5-14)19(27)23(9-8-17(24)25)11-13-6-7-15(20)16(21)10-13/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,22,26)(H,24,25)
InChIKeyNBKYBWVWYVXUDP-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.46
Rot. Bonds8

About 3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid

3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid (PubChem CID 119208095) has the molecular formula C19H24F2N2O4 and a molecular weight of 382.41 g/mol. Its IUPAC name is 3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid
PubChem CID119208095
Molecular FormulaC19H24F2N2O4
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Name3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid
SMILESCC(NC(=O)C1CCCC1)C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H24F2N2O4/c1-12(22-18(26)14-4-2-3-5-14)19(27)23(9-8-17(24)25)11-13-6-7-15(20)16(21)10-13/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,22,26)(H,24,25)
InChIKeyNBKYBWVWYVXUDP-UHFFFAOYSA-N
XLogP2.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid with MolForge

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Related Compounds

3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 120520228
3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid
CID 119207847
3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692965
3-[(3,4-difluorophenyl)methyl-[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692120
3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid
CID 119208139
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621
3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
CID 119208113
N-[(3,4-difluorophenyl)methyl]cyclopentanecarboxamide
CID 110781018
3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid
CID 119208086
methyl 3-[(3,4-difluorophenyl)methyl-[(2R)-2-ethoxypropanoyl]amino]propanoate
CID 95339526
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
CID 138029039

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid (CID 119208095) is 3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid is CC(NC(=O)C1CCCC1)C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid?
The InChIKey is NBKYBWVWYVXUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N2O4/c1-12(22-18(26)14-4-2-3-5-14)19(27)23(9-8-17(24)25)11-13-6-7-15(20)16(21)10-13/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid?
3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid has a molecular weight of 382.41 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 119208095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).