(2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid

C18H22F2N2O4 — CID 120695218

IUPAC(2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)C1CC1c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C18H22F2N2O4/c1-9(2)5-15(18(25)26)22-16(23)8-21-17(24)12-7-11(12)10-3-4-13(19)14(20)6-10/h3-4,6,9,11-12,15H,5,7-8H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/t11?,12?,15-/m0/s1
InChIKeyFOOXLCCNNFXPCP-QOZQQMKHSA-N
MW368.38 g/mol
LogP1.80
Rot. Bonds8

About (2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695218) has the molecular formula C18H22F2N2O4 and a molecular weight of 368.38 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695218
Molecular FormulaC18H22F2N2O4
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Name(2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)C1CC1c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C18H22F2N2O4/c1-9(2)5-15(18(25)26)22-16(23)8-21-17(24)12-7-11(12)10-3-4-13(19)14(20)6-10/h3-4,6,9,11-12,15H,5,7-8H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/t11?,12?,15-/m0/s1
InChIKeyFOOXLCCNNFXPCP-QOZQQMKHSA-N
XLogP1.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic 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

(2S)-2-[[2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694375
2-(3,4-difluorophenyl)-N-[2-(methylamino)propyl]cyclopropane-1-carboxamide
CID 120831797
2-[[2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
CID 119188628
2-(3,4-difluorophenyl)-N-[2-(methylamino)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 120831796
N-(3-amino-2-methylpropyl)-2-(3,4-difluorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119997140
2-(3,4-difluorophenyl)-N-[2-(methylamino)ethyl]cyclopropane-1-carboxamide
CID 119503198
2-[[2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
CID 119188244
2-(3,4-difluorophenyl)-N-[3-(methylamino)propyl]cyclopropane-1-carboxamide
CID 119433012
(2S)-4-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]pentanoic acid
CID 61154993
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
(2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 119364252
cis-(1R,2S)-2-(3,4-difluorophenyl)cyclopropane-1-carboxamide
CID 124562405

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 120695218) is (2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)C1CC1c1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is FOOXLCCNNFXPCP-QOZQQMKHSA-N. The full InChI is InChI=1S/C18H22F2N2O4/c1-9(2)5-15(18(25)26)22-16(23)8-21-17(24)12-7-11(12)10-3-4-13(19)14(20)6-10/h3-4,6,9,11-12,15H,5,7-8H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/t11?,12?,15-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 368.38 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).