3-(butoxycarbonylamino)-2-methylpropanoic acid

C9H17NO4 — CID 87548601

IUPAC3-(butoxycarbonylamino)-2-methylpropanoic acid
SMILESCCCCOC(=O)NCC(C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-4-5-14-9(13)10-6-7(2)8(11)12/h7H,3-6H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyIWLXZMZASJSTQY-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.23
Rot. Bonds6

About 3-(butoxycarbonylamino)-2-methylpropanoic acid

3-(butoxycarbonylamino)-2-methylpropanoic acid (PubChem CID 87548601) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(butoxycarbonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(butoxycarbonylamino)-2-methylpropanoic acid
PubChem CID87548601
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-(butoxycarbonylamino)-2-methylpropanoic acid
SMILESCCCCOC(=O)NCC(C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-4-5-14-9(13)10-6-7(2)8(11)12/h7H,3-6H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyIWLXZMZASJSTQY-UHFFFAOYSA-N
XLogP1.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(butoxycarbonylamino)-2-methylpentanoic acid
CID 87521921
1-(butoxycarbonylamino)propan-2-yl prop-2-enoate
CID 141221847
propyl N-(2-methylpropyl)carbamate
CID 91192078
3-(2-butoxyethylamino)-2-methylpropanoic acid
CID 61171284
acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid
CID 118383865
(2S)-2-amino-6-(butoxycarbonylamino)hexanoic acid
CID 87110620
butyl N-(1-aminoethyl)carbamate
CID 87930052
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
2-(butoxycarbonylamino)octanoic acid
CID 87548518
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
butoxycarbonylcarbamic acid
CID 22136826

Frequently Asked Questions

What is the IUPAC name of 3-(butoxycarbonylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(butoxycarbonylamino)-2-methylpropanoic acid (CID 87548601) is 3-(butoxycarbonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(butoxycarbonylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(butoxycarbonylamino)-2-methylpropanoic acid is CCCCOC(=O)NCC(C)C(=O)O.
What is the InChIKey of 3-(butoxycarbonylamino)-2-methylpropanoic acid?
The InChIKey is IWLXZMZASJSTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-3-4-5-14-9(13)10-6-7(2)8(11)12/h7H,3-6H2,1-2H3,(H,10,13)(H,11,12).
What are the key properties of 3-(butoxycarbonylamino)-2-methylpropanoic acid?
3-(butoxycarbonylamino)-2-methylpropanoic acid has a molecular weight of 203.24 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxycarbonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 87548601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).