2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid

C10H15NO4 — CID 3513171

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H15NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h1,7H,6H2,2-4H3,(H,11,14)(H,12,13)
InChIKeyAMKHAJIFPHJYMH-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.99
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid (PubChem CID 3513171) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
PubChem CID3513171
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H15NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h1,7H,6H2,2-4H3,(H,11,14)(H,12,13)
InChIKeyAMKHAJIFPHJYMH-UHFFFAOYSA-N
XLogP0.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.99
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

(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 165438741
(2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid
CID 101154656
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11831564
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid (CID 3513171) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid is C#CCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?
The InChIKey is AMKHAJIFPHJYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h1,7H,6H2,2-4H3,(H,11,14)(H,12,13).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid is sourced from PubChem (CID 3513171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).