(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid

C11H19NO4 — CID 87606931

IUPAC(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid
SMILESC=CC[C@H](NCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-5-6-8(10(14)15)12-7-9(13)16-11(2,3)4/h5,8,12H,1,6-7H2,2-4H3,(H,14,15)/t8-/m0/s1
InChIKeyHFVCQMYDPRTNHU-QMMMGPOBSA-N
MW229.28 g/mol
LogP0.95
Rot. Bonds6

About (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid

(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid (PubChem CID 87606931) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid
PubChem CID87606931
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid
SMILESC=CC[C@H](NCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-5-6-8(10(14)15)12-7-9(13)16-11(2,3)4/h5,8,12H,1,6-7H2,2-4H3,(H,14,15)/t8-/m0/s1
InChIKeyHFVCQMYDPRTNHU-QMMMGPOBSA-N
XLogP0.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid
CID 134694759
2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid
CID 91497944
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
CID 160810930
tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate
CID 166646983
tert-butyl 2-(but-3-enoylamino)acetate
CID 13110976
(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
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 90892111
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 87779163
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 53444964
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 56923702

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid?
The IUPAC name of (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid (CID 87606931) is (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid is C=CC[C@H](NCC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid?
The InChIKey is HFVCQMYDPRTNHU-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-6-8(10(14)15)12-7-9(13)16-11(2,3)4/h5,8,12H,1,6-7H2,2-4H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid?
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid is sourced from PubChem (CID 87606931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).