2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid

C10H15NO4 — CID 87790034

IUPAC2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
SMILESCC(C#CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H15NO4/c1-7(8(12)13)5-6-11-9(14)15-10(2,3)4/h7H,1-4H3,(H,11,14)(H,12,13)
InChIKeyNWKYPZGDNJOVDU-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.19
Rot. Bonds1

About 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid

2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid (PubChem CID 87790034) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
PubChem CID87790034
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
SMILESCC(C#CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H15NO4/c1-7(8(12)13)5-6-11-9(14)15-10(2,3)4/h7H,1-4H3,(H,11,14)(H,12,13)
InChIKeyNWKYPZGDNJOVDU-UHFFFAOYSA-N
XLogP1.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158437158
tert-butyl N-(2-cyclopropylethynyl)carbamate
CID 172603629
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122505376
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
CID 11790189
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 89219629
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylphosphonous acid
CID 19880117
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
(2S)-5-amino-3,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 102156113

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid?
The IUPAC name of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid (CID 87790034) is 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid.
What is the SMILES notation for 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid?
The canonical SMILES for 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid is CC(C#CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid?
The InChIKey is NWKYPZGDNJOVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-7(8(12)13)5-6-11-9(14)15-10(2,3)4/h7H,1-4H3,(H,11,14)(H,12,13).
What are the key properties of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid?
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid has a molecular weight of 213.23 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid is sourced from PubChem (CID 87790034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).