(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid

C12H21NO4 — CID 11172571

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid
SMILESC=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-5-6-7-8-9(10(14)15)13-11(16)17-12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyWPKPUPUWFHDYRR-VIFPVBQESA-N
MW243.30 g/mol
LogP2.32
Rot. Bonds6

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid (PubChem CID 11172571) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid
PubChem CID11172571
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid
SMILESC=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-5-6-7-8-9(10(14)15)13-11(16)17-12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyWPKPUPUWFHDYRR-VIFPVBQESA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid (CID 11172571) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid is C=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid?
The InChIKey is WPKPUPUWFHDYRR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-6-7-8-9(10(14)15)13-11(16)17-12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,13,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoic acid is sourced from PubChem (CID 11172571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).