4-(ethoxycarbonylamino)-3-methylbutanoic acid

C8H15NO4 — CID 81065891

IUPAC4-(ethoxycarbonylamino)-3-methylbutanoic acid
SMILESCCOC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C8H15NO4/c1-3-13-8(12)9-5-6(2)4-7(10)11/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11)
InChIKeyMVETXCPBQHQPBY-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.84
Rot. Bonds5

About 4-(ethoxycarbonylamino)-3-methylbutanoic acid

4-(ethoxycarbonylamino)-3-methylbutanoic acid (PubChem CID 81065891) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-(ethoxycarbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(ethoxycarbonylamino)-3-methylbutanoic acid
PubChem CID81065891
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name4-(ethoxycarbonylamino)-3-methylbutanoic acid
SMILESCCOC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C8H15NO4/c1-3-13-8(12)9-5-6(2)4-7(10)11/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11)
InChIKeyMVETXCPBQHQPBY-UHFFFAOYSA-N
XLogP0.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
4-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid
CID 81069497
ethyl N-(2-hydroxy-3-methylbutyl)carbamate
CID 112702713
3-methyl-4-(2-methylbutanoylamino)butanoic acid
CID 81064601
azane;ethyl N-ethylcarbamate
CID 88547448
ethyl N-(2-amino-4-methylpentyl)carbamate
CID 107158934
ethyl N-(2-dimethoxysilylpropyl)carbamate
CID 154176562
4-(4-ethoxybutanoylamino)-3-methylbutanoic acid
CID 81063028
2-(ethoxycarbonylamino)acetic acid;propane
CID 145279324
ethyl N-(2-diethoxysilylpropyl)carbamate
CID 154255932
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid
CID 81065562
3-methyl-5-(2-methylbutylamino)-5-oxopentanoic acid
CID 62963901

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxycarbonylamino)-3-methylbutanoic acid?
The IUPAC name of 4-(ethoxycarbonylamino)-3-methylbutanoic acid (CID 81065891) is 4-(ethoxycarbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(ethoxycarbonylamino)-3-methylbutanoic acid?
The canonical SMILES for 4-(ethoxycarbonylamino)-3-methylbutanoic acid is CCOC(=O)NCC(C)CC(=O)O.
What is the InChIKey of 4-(ethoxycarbonylamino)-3-methylbutanoic acid?
The InChIKey is MVETXCPBQHQPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-3-13-8(12)9-5-6(2)4-7(10)11/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11).
What are the key properties of 4-(ethoxycarbonylamino)-3-methylbutanoic acid?
4-(ethoxycarbonylamino)-3-methylbutanoic acid has a molecular weight of 189.21 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxycarbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 81065891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).