(2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid

C17H22F2N2O6 — CID 120695489

IUPAC(2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1cccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1OC(F)F
InChIInChI=1S/C17H22F2N2O6/c1-9(2)7-11(16(24)25)21-13(22)8-20-15(23)10-5-4-6-12(26-3)14(10)27-17(18)19/h4-6,9,11,17H,7-8H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-/m0/s1
InChIKeyBIYJONKBQYTGSF-NSHDSACASA-N
MW388.37 g/mol
LogP1.64
Rot. Bonds10

About (2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695489) has the molecular formula C17H22F2N2O6 and a molecular weight of 388.37 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695489
Molecular FormulaC17H22F2N2O6
Molecular Weight388.37 g/mol
Exact Mass388.14
IUPAC Name(2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1cccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1OC(F)F
InChIInChI=1S/C17H22F2N2O6/c1-9(2)7-11(16(24)25)21-13(22)8-20-15(23)10-5-4-6-12(26-3)14(10)27-17(18)19/h4-6,9,11,17H,7-8H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-/m0/s1
InChIKeyBIYJONKBQYTGSF-NSHDSACASA-N
XLogP1.64
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(difluoromethoxy)-3-methoxy-N-(2-methylpropyl)benzamide
CID 134059564
(2S)-2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]propanoic acid
CID 119238118
N-benzyl-2-(difluoromethoxy)-3-methoxybenzamide
CID 51147930
2-(difluoromethoxy)-3-methoxy-N-[2-(methylamino)propyl]benzamide
CID 120828025
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
2-(difluoromethoxy)-3-methoxy-N-(1-phenylethyl)benzamide
CID 51147641
2-(difluoromethoxy)-3-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 51143674
5-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]pentanoic acid
CID 119234605
(2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694755
(2R)-2-[[2-(difluoromethoxy)-4-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119364700
(2S)-2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119361873
(2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695276

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 120695489) is (2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid is COc1cccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1OC(F)F.
What is the InChIKey of (2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is BIYJONKBQYTGSF-NSHDSACASA-N. The full InChI is InChI=1S/C17H22F2N2O6/c1-9(2)7-11(16(24)25)21-13(22)8-20-15(23)10-5-4-6-12(26-3)14(10)27-17(18)19/h4-6,9,11,17H,7-8H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 388.37 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).