3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid

C10H17NO4 — CID 65220019

IUPAC3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
SMILESC=CCOC(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C10H17NO4/c1-4-5-15-10(14)11-6-8(7(2)3)9(12)13/h4,7-8H,1,5-6H2,2-3H3,(H,11,14)(H,12,13)
InChIKeyOOXHYFWKSMDCOV-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.26
Rot. Bonds6

About 3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid

3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid (PubChem CID 65220019) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
PubChem CID65220019
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
SMILESC=CCOC(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C10H17NO4/c1-4-5-15-10(14)11-6-8(7(2)3)9(12)13/h4,7-8H,1,5-6H2,2-3H3,(H,11,14)(H,12,13)
InChIKeyOOXHYFWKSMDCOV-UHFFFAOYSA-N
XLogP1.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-(2-aminopropyl)carbamate
CID 11321103
(2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
CID 167742277
2-[(carbamoylamino)methyl]-3-methylbutanoic acid
CID 65218090
2-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]-3-methylbutanoic acid
CID 79011963
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 158817898
3-methyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid
CID 65219891
prop-2-enyl N-[(2S,3R)-3-hydroxy-2-[(prop-2-enoxycarbonylamino)methyl]butyl]-N-methylcarbamate
CID 57160385
prop-2-enyl N-[3-hydroxy-2-[(prop-2-enoxycarbonylamino)methyl]butyl]-N-methylcarbamate
CID 19099346
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139208969
3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 146584539
2-[(6-aminohexanoylamino)methyl]-3-methylbutanoic acid
CID 65224486
2-[(4-aminopentanoylamino)methyl]-3-methylbutanoic acid
CID 65223873

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid (CID 65220019) is 3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid is C=CCOC(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid?
The InChIKey is OOXHYFWKSMDCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-4-5-15-10(14)11-6-8(7(2)3)9(12)13/h4,7-8H,1,5-6H2,2-3H3,(H,11,14)(H,12,13).
What are the key properties of 3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid?
3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid has a molecular weight of 215.25 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid is sourced from PubChem (CID 65220019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).