(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid

C12H19NO6 — CID 139777494

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid
SMILESC=C(C)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19NO6/c1-7(2)10(16)18-6-8(9(14)15)13-11(17)19-12(3,4)5/h8H,1,6H2,2-5H3,(H,13,17)(H,14,15)/t8-/m0/s1
InChIKeyZWUSVJYGQGNXOE-QMMMGPOBSA-N
MW273.29 g/mol
LogP1.08
Rot. Bonds5

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid (PubChem CID 139777494) has the molecular formula C12H19NO6 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid
PubChem CID139777494
Molecular FormulaC12H19NO6
Molecular Weight273.29 g/mol
Exact Mass273.12
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid
SMILESC=C(C)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19NO6/c1-7(2)10(16)18-6-8(9(14)15)13-11(17)19-12(3,4)5/h8H,1,6H2,2-5H3,(H,13,17)(H,14,15)/t8-/m0/s1
InChIKeyZWUSVJYGQGNXOE-QMMMGPOBSA-N
XLogP1.08
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid (CID 139777494) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid is C=C(C)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
The InChIKey is ZWUSVJYGQGNXOE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19NO6/c1-7(2)10(16)18-6-8(9(14)15)13-11(17)19-12(3,4)5/h8H,1,6H2,2-5H3,(H,13,17)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid is sourced from PubChem (CID 139777494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).