3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid

C9H17NO4 — CID 175073944

IUPAC3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid
SMILESCCOC(=O)N(C)C(C)C(C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-5-14-9(13)10(4)7(3)6(2)8(11)12/h6-7H,5H2,1-4H3,(H,11,12)
InChIKeyPHFNQAIYZHSHRW-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.18
Rot. Bonds4

About 3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid

3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid (PubChem CID 175073944) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid
PubChem CID175073944
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid
SMILESCCOC(=O)N(C)C(C)C(C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-5-14-9(13)10(4)7(3)6(2)8(11)12/h6-7H,5H2,1-4H3,(H,11,12)
InChIKeyPHFNQAIYZHSHRW-UHFFFAOYSA-N
XLogP1.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethoxycarbonyl(methyl)amino]butanoic acid
CID 175076556
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate
CID 155456106
ethyl N-[1-[3-hydroxypropyl(methyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 168971350
ethyl N-(1-chlorobutan-2-yl)-N-methylcarbamate
CID 54188517
ethane;ethyl N-methyl-N-(3-methylbutyl)carbamate
CID 168940776
ethyl N-[4-(ethoxycarbonylamino)pentan-2-yl]-N-methylcarbamate
CID 142322380
ethoxycarbonyl(ethyl)carbamic acid
CID 54008560
2-methyl-3-[methyl(pentan-2-yl)amino]butanoic acid
CID 79407225
6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid
CID 59867004
ethyl N-(2,2-difluoroethyl)-N-methylcarbamate
CID 115611635
3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid
CID 155046805

Frequently Asked Questions

What is the IUPAC name of 3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid?
The IUPAC name of 3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid (CID 175073944) is 3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid is CCOC(=O)N(C)C(C)C(C)C(=O)O.
What is the InChIKey of 3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid?
The InChIKey is PHFNQAIYZHSHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-5-14-9(13)10(4)7(3)6(2)8(11)12/h6-7H,5H2,1-4H3,(H,11,12).
What are the key properties of 3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid?
3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid has a molecular weight of 203.24 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 175073944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).