(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C11H19NO4 — CID 167725748

IUPAC(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESC=C(C[C@H](C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-7(9(13)14)6-8(2)12-10(15)16-11(3,4)5/h8H,1,6H2,2-5H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeyOXFXXEYPPBEIQO-QMMMGPOBSA-N
MW229.28 g/mol
LogP1.93
Rot. Bonds4

About (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 167725748) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID167725748
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESC=C(C[C@H](C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-7(9(13)14)6-8(2)12-10(15)16-11(3,4)5/h8H,1,6H2,2-5H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeyOXFXXEYPPBEIQO-QMMMGPOBSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 167725748) is (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is C=C(C[C@H](C)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is OXFXXEYPPBEIQO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7(9(13)14)6-8(2)12-10(15)16-11(3,4)5/h8H,1,6H2,2-5H3,(H,12,15)(H,13,14)/t8-/m0/s1.
What are the key properties of (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 167725748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).