(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid

C22H25F2N3O4 — CID 69349564

IUPAC(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc(F)c(F)cc1NC(=O)Nc1c(C)cccc1C)C(=O)O
InChIInChI=1S/C22H25F2N3O4/c1-5-11(2)19(21(29)30)26-20(28)14-9-15(23)16(24)10-17(14)25-22(31)27-18-12(3)7-6-8-13(18)4/h6-11,19H,5H2,1-4H3,(H,26,28)(H,29,30)(H2,25,27,31)/t11?,19-/m0/s1
InChIKeyJAENDAWXZDMWEB-OWRIGNJKSA-N
MW433.46 g/mol
LogP4.45
Rot. Bonds7

About (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid

(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid (PubChem CID 69349564) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid
PubChem CID69349564
Molecular FormulaC22H25F2N3O4
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc(F)c(F)cc1NC(=O)Nc1c(C)cccc1C)C(=O)O
InChIInChI=1S/C22H25F2N3O4/c1-5-11(2)19(21(29)30)26-20(28)14-9-15(23)16(24)10-17(14)25-22(31)27-18-12(3)7-6-8-13(18)4/h6-11,19H,5H2,1-4H3,(H,26,28)(H,29,30)(H2,25,27,31)/t11?,19-/m0/s1
InChIKeyJAENDAWXZDMWEB-OWRIGNJKSA-N
XLogP4.45
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid (CID 69349564) is (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)c1cc(F)c(F)cc1NC(=O)Nc1c(C)cccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid?
The InChIKey is JAENDAWXZDMWEB-OWRIGNJKSA-N. The full InChI is InChI=1S/C22H25F2N3O4/c1-5-11(2)19(21(29)30)26-20(28)14-9-15(23)16(24)10-17(14)25-22(31)27-18-12(3)7-6-8-13(18)4/h6-11,19H,5H2,1-4H3,(H,26,28)(H,29,30)(H2,25,27,31)/t11?,19-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid?
(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid has a molecular weight of 433.46 g/mol, XLogP of 4.45, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4,5-difluorobenzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 69349564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).