(2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

C13H19NO4 — CID 102065556

IUPAC(2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC#C[C@@](C)(C=C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H19NO4/c1-7-13(6,8-2)9(10(15)16)14-11(17)18-12(3,4)5/h1,8-9H,2H2,3-6H3,(H,14,17)(H,15,16)/t9-,13+/m1/s1
InChIKeyCETMJSUQUSDUKQ-RNCFNFMXSA-N
MW253.30 g/mol
LogP1.79
Rot. Bonds4

About (2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

(2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (PubChem CID 102065556) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
PubChem CID102065556
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC#C[C@@](C)(C=C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H19NO4/c1-7-13(6,8-2)9(10(15)16)14-11(17)18-12(3,4)5/h1,8-9H,2H2,3-6H3,(H,14,17)(H,15,16)/t9-,13+/m1/s1
InChIKeyCETMJSUQUSDUKQ-RNCFNFMXSA-N
XLogP1.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid with MolForge

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
CID 11790189
3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoic acid;3-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 86762796
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171
(2S)-4-fluoro-3-(fluoromethyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118219392
3,3-dimethyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 59940785
(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
tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate
CID 167012498
(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-(4,4-dimethylpent-1-en-3-yl)carbamate
CID 101062005
tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate
CID 123936360

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The IUPAC name of (2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (CID 102065556) is (2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.
What is the SMILES notation for (2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The canonical SMILES for (2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is C#C[C@@](C)(C=C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The InChIKey is CETMJSUQUSDUKQ-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H19NO4/c1-7-13(6,8-2)9(10(15)16)14-11(17)18-12(3,4)5/h1,8-9H,2H2,3-6H3,(H,14,17)(H,15,16)/t9-,13+/m1/s1.
What are the key properties of (2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
(2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-ethynyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is sourced from PubChem (CID 102065556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).