2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C12H21NO5 — CID 10539205

IUPAC2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCCO
InChIInChI=1S/C12H21NO5/c1-5-6-9(10(15)17-8-7-14)13-11(16)18-12(2,3)4/h5,9,14H,1,6-8H2,2-4H3,(H,13,16)/t9-/m1/s1
InChIKeyXCXJMRUMDQPBRL-SECBINFHSA-N
MW259.30 g/mol
LogP0.99
Rot. Bonds6

About 2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 10539205) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Name2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID10539205
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCCO
InChIInChI=1S/C12H21NO5/c1-5-6-9(10(15)17-8-7-14)13-11(16)18-12(2,3)4/h5,9,14H,1,6-8H2,2-4H3,(H,13,16)/t9-/m1/s1
InChIKeyXCXJMRUMDQPBRL-SECBINFHSA-N
XLogP0.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 159446148
prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90160706
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate
CID 163901236
propyl 2-(propoxycarbonylamino)pent-4-enoate
CID 91722512
prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245189
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 88989959
ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 151938577
1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate
CID 10982278

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of 2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 10539205) is 2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for 2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for 2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is XCXJMRUMDQPBRL-SECBINFHSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-6-9(10(15)17-8-7-14)13-11(16)18-12(2,3)4/h5,9,14H,1,6-8H2,2-4H3,(H,13,16)/t9-/m1/s1.
What are the key properties of 2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 259.30 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 10539205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).