(2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid

C11H17NO5 — CID 101154656

IUPAC(2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC#CCO)C(=O)O
InChIInChI=1S/C11H17NO5/c1-11(2,3)17-10(16)12-8(9(14)15)6-4-5-7-13/h8,13H,6-7H2,1-3H3,(H,12,16)(H,14,15)/t8-/m1/s1
InChIKeyXUDJHYZIHFUWEY-MRVPVSSYSA-N
MW243.26 g/mol
LogP0.35
Rot. Bonds3

About (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid

(2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid (PubChem CID 101154656) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid.

Molecular Properties

Compound Name(2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid
PubChem CID101154656
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC#CCO)C(=O)O
InChIInChI=1S/C11H17NO5/c1-11(2,3)17-10(16)12-8(9(14)15)6-4-5-7-13/h8,13H,6-7H2,1-3H3,(H,12,16)(H,14,15)/t8-/m1/s1
InChIKeyXUDJHYZIHFUWEY-MRVPVSSYSA-N
XLogP0.35
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(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)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid
CID 172868545
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
(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
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742

Frequently Asked Questions

What is the IUPAC name of (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid?
The IUPAC name of (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid (CID 101154656) is (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid.
What is the SMILES notation for (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid?
The canonical SMILES for (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid is CC(C)(C)OC(=O)N[C@H](CC#CCO)C(=O)O.
What is the InChIKey of (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid?
The InChIKey is XUDJHYZIHFUWEY-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-11(2,3)17-10(16)12-8(9(14)15)6-4-5-7-13/h8,13H,6-7H2,1-3H3,(H,12,16)(H,14,15)/t8-/m1/s1.
What are the key properties of (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid?
(2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid is sourced from PubChem (CID 101154656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).