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

C10H15NO4 — CID 2734488

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
SMILESC#CC[C@H](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)/t7-/m0/s1
InChIKeyAMKHAJIFPHJYMH-ZETCQYMHSA-N
MW213.23 g/mol
LogP0.99
Rot. Bonds3

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

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid (PubChem CID 2734488) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
PubChem CID2734488
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
SMILESC#CC[C@H](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)/t7-/m0/s1
InChIKeyAMKHAJIFPHJYMH-ZETCQYMHSA-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

Boc-L-Valine
CID 83693
Tert-butoxycarbonylalanine
CID 85082
N-(tert-butoxycarbonyl)-L-aspartic acid
CID 99718
2-N-Boc-aminopropionic acid
CID 268471
Boc-DL-valine
CID 270655
2-(((Tert-butoxy)carbonyl)amino)pentanoic acid
CID 302433
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-methylbutanoic acid
CID 637605
(2S)-2-(((tert-butoxy)carbonyl)amino)pentanoic acid
CID 2733748
(S)-2-((tert-Butoxycarbonyl)amino)-3,3-dimethylbutanoic acid
CID 2734668
2-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 333522
BOC-D-alanine
CID 637606
(S)-2-((tert)-Butoxycarbonyl)amino)butanoic acid
CID 2755934

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid (CID 2734488) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid is C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?
The InChIKey is AMKHAJIFPHJYMH-ZETCQYMHSA-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)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid?
(2S)-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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid is sourced from PubChem (CID 2734488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).