(2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid

C17H27NO7 — CID 54108700

IUPAC(2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(C(N[C@H](C(=O)O)C(C)C)(OC)OC)c(OC)c1OC
InChIInChI=1S/C17H27NO7/c1-10(2)13(16(19)20)18-17(24-6,25-7)11-8-9-12(21-3)15(23-5)14(11)22-4/h8-10,13,18H,1-7H3,(H,19,20)/t13-/m0/s1
InChIKeyNFODVHCCXDIDPX-ZDUSSCGKSA-N
MW357.40 g/mol
LogP1.81
Rot. Bonds10

About (2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid

(2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid (PubChem CID 54108700) has the molecular formula C17H27NO7 and a molecular weight of 357.40 g/mol. Its IUPAC name is (2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid
PubChem CID54108700
Molecular FormulaC17H27NO7
Molecular Weight357.40 g/mol
Exact Mass357.18
IUPAC Name(2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(C(N[C@H](C(=O)O)C(C)C)(OC)OC)c(OC)c1OC
InChIInChI=1S/C17H27NO7/c1-10(2)13(16(19)20)18-17(24-6,25-7)11-8-9-12(21-3)15(23-5)14(11)22-4/h8-10,13,18H,1-7H3,(H,19,20)/t13-/m0/s1
InChIKeyNFODVHCCXDIDPX-ZDUSSCGKSA-N
XLogP1.81
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid
CID 62397627
(2R)-2-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 79010669
(2S)-2-(2-methoxyanilino)-3-methylbutanoic acid
CID 15383895
(2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81126687
(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137607
2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid
CID 117447457
(2R)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoic acid
CID 119368756
(2R)-2-[(2-fluoro-6-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 79010897
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid
CID 61001806
2-(3,4-dimethoxy-2-propan-2-yloxyphenyl)-2-hydroxyacetic acid
CID 117428843
(3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid
CID 78961815

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid (CID 54108700) is (2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid is COc1ccc(C(N[C@H](C(=O)O)C(C)C)(OC)OC)c(OC)c1OC.
What is the InChIKey of (2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid?
The InChIKey is NFODVHCCXDIDPX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27NO7/c1-10(2)13(16(19)20)18-17(24-6,25-7)11-8-9-12(21-3)15(23-5)14(11)22-4/h8-10,13,18H,1-7H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid?
(2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid has a molecular weight of 357.40 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 54108700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).