2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid

C16H22N2O7 — CID 119169977

IUPAC2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid
SMILESCOc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OCC(N)=O
InChIInChI=1S/C16H22N2O7/c1-8(2)13(16(21)22)18-15(20)9-5-10(23-3)14(11(6-9)24-4)25-7-12(17)19/h5-6,8,13H,7H2,1-4H3,(H2,17,19)(H,18,20)(H,21,22)
InChIKeyWKWLRNQTDTVNAR-UHFFFAOYSA-N
MW354.36 g/mol
LogP0.41
Rot. Bonds9

About 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid

2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid (PubChem CID 119169977) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid
PubChem CID119169977
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid
SMILESCOc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OCC(N)=O
InChIInChI=1S/C16H22N2O7/c1-8(2)13(16(21)22)18-15(20)9-5-10(23-3)14(11(6-9)24-4)25-7-12(17)19/h5-6,8,13H,7H2,1-4H3,(H2,17,19)(H,18,20)(H,21,22)
InChIKeyWKWLRNQTDTVNAR-UHFFFAOYSA-N
XLogP0.41
TPSA137.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]-3-methylpentanoic acid
CID 119193825
(2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid
CID 119237902
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137510
4-(2-amino-2-oxoethoxy)-N-[1-(4-butan-2-ylphenyl)-2-methylpropyl]-3,5-dimethoxybenzamide
CID 55429630
4-(2-amino-2-oxoethoxy)-N-(2-amino-2-phenylethyl)-3,5-dimethoxybenzamide
CID 119527473
4-(2-amino-2-oxoethoxy)-N-[(R)-(4-bromophenyl)-phenylmethyl]-3,5-dimethoxybenzamide
CID 52909496
4-(2-amino-2-oxoethoxy)-N-[(4-fluorophenyl)-phenylmethyl]-3,5-dimethoxybenzamide
CID 55583447
(2R)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 79011316
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 55499160
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 17442232
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid (CID 119169977) is 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid is COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OCC(N)=O.
What is the InChIKey of 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid?
The InChIKey is WKWLRNQTDTVNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O7/c1-8(2)13(16(21)22)18-15(20)9-5-10(23-3)14(11(6-9)24-4)25-7-12(17)19/h5-6,8,13H,7H2,1-4H3,(H2,17,19)(H,18,20)(H,21,22).
What are the key properties of 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid?
2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid has a molecular weight of 354.36 g/mol, XLogP of 0.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119169977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).