(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid

C11H19NO5 — CID 11032134

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-5-6-16-7-8(9(13)14)12-10(15)17-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeyAJBUKLQZLAOFEA-QMMMGPOBSA-N
MW245.27 g/mol
LogP1.17
Rot. Bonds6

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid (PubChem CID 11032134) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid
PubChem CID11032134
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-5-6-16-7-8(9(13)14)12-10(15)17-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeyAJBUKLQZLAOFEA-QMMMGPOBSA-N
XLogP1.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid (CID 11032134) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid is C=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid?
The InChIKey is AJBUKLQZLAOFEA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO5/c1-5-6-16-7-8(9(13)14)12-10(15)17-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid has a molecular weight of 245.27 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoic acid is sourced from PubChem (CID 11032134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).