(2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid

C18H24F2N2O5 — CID 120695347

IUPAC(2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCCOc1ccccc1C(F)(F)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C18H24F2N2O5/c1-4-27-14-8-6-5-7-12(14)18(19,20)17(26)21-10-15(23)22-13(16(24)25)9-11(2)3/h5-8,11,13H,4,9-10H2,1-3H3,(H,21,26)(H,22,23)(H,24,25)/t13-/m0/s1
InChIKeySJZKOYRQEIQQBY-ZDUSSCGKSA-N
MW386.40 g/mol
LogP1.91
Rot. Bonds10

About (2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695347) has the molecular formula C18H24F2N2O5 and a molecular weight of 386.40 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695347
Molecular FormulaC18H24F2N2O5
Molecular Weight386.40 g/mol
Exact Mass386.17
IUPAC Name(2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCCOc1ccccc1C(F)(F)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C18H24F2N2O5/c1-4-27-14-8-6-5-7-12(14)18(19,20)17(26)21-10-15(23)22-13(16(24)25)9-11(2)3/h5-8,11,13H,4,9-10H2,1-3H3,(H,21,26)(H,22,23)(H,24,25)/t13-/m0/s1
InChIKeySJZKOYRQEIQQBY-ZDUSSCGKSA-N
XLogP1.91
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695779
2-[(2-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182753
2-[[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]methyl]-2-ethylbutanoic acid
CID 120533300
2-[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]ethylsulfanyl]acetic acid
CID 120526528
(2R)-2-[(3,4-diethoxybenzoyl)amino]-4-methylpentanoic acid
CID 119364336
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
(2S)-2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119361873
(2R)-4-methyl-2-[[2-(2-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119364391
4-methyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]pentanoic acid
CID 119188017
(2S)-4-methyl-2-[[2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 119361200
(2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695626

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 120695347) is (2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid is CCOc1ccccc1C(F)(F)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is SJZKOYRQEIQQBY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24F2N2O5/c1-4-27-14-8-6-5-7-12(14)18(19,20)17(26)21-10-15(23)22-13(16(24)25)9-11(2)3/h5-8,11,13H,4,9-10H2,1-3H3,(H,21,26)(H,22,23)(H,24,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 386.40 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).