(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid

C11H19NO4 — CID 15689339

IUPAC(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-6-7-8(9(13)14)12(5)10(15)16-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,13,14)/t8-/m0/s1
InChIKeyZPXOGEHHZSOFJX-QMMMGPOBSA-N
MW229.28 g/mol
LogP1.88
Rot. Bonds4

About (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid

(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid (PubChem CID 15689339) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
PubChem CID15689339
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-6-7-8(9(13)14)12(5)10(15)16-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,13,14)/t8-/m0/s1
InChIKeyZPXOGEHHZSOFJX-QMMMGPOBSA-N
XLogP1.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid?
The IUPAC name of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid (CID 15689339) is (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid is C=CC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid?
The InChIKey is ZPXOGEHHZSOFJX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-6-7-8(9(13)14)12(5)10(15)16-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid?
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid is sourced from PubChem (CID 15689339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).