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

C9H13NO4 — CID 11790189

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
SMILESC#C[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H13NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h1,6H,2-4H3,(H,10,13)(H,11,12)/t6-/m1/s1
InChIKeyDFUYMGIIHZBGAX-ZCFIWIBFSA-N
MW199.21 g/mol
LogP0.60
Rot. Bonds2

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

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid (PubChem CID 11790189) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
PubChem CID11790189
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
SMILESC#C[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H13NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h1,6H,2-4H3,(H,10,13)(H,11,12)/t6-/m1/s1
InChIKeyDFUYMGIIHZBGAX-ZCFIWIBFSA-N
XLogP0.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-4-oxopent-1-yn-3-yl]carbamate
CID 126732212
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate
CID 126732205
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171
tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate
CID 167012498
tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate
CID 58241875
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate
CID 85365205
tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate
CID 45092127
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
(2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 102065556
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122505376

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid (CID 11790189) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid is C#C[C@@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid?
The InChIKey is DFUYMGIIHZBGAX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h1,6H,2-4H3,(H,10,13)(H,11,12)/t6-/m1/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid is sourced from PubChem (CID 11790189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).