(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid

C14H25NO4 — CID 11507316

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO4/c1-5-6-7-8-9-10-11(12(16)17)15-13(18)19-14(2,3)4/h5,11H,1,6-10H2,2-4H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyZVCMWNFQYIQWSY-NSHDSACASA-N
MW271.36 g/mol
LogP3.10
Rot. Bonds8

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid (PubChem CID 11507316) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
PubChem CID11507316
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO4/c1-5-6-7-8-9-10-11(12(16)17)15-13(18)19-14(2,3)4/h5,11H,1,6-10H2,2-4H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyZVCMWNFQYIQWSY-NSHDSACASA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.10
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid (CID 11507316) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
The InChIKey is ZVCMWNFQYIQWSY-NSHDSACASA-N. The full InChI is InChI=1S/C14H25NO4/c1-5-6-7-8-9-10-11(12(16)17)15-13(18)19-14(2,3)4/h5,11H,1,6-10H2,2-4H3,(H,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid has a molecular weight of 271.36 g/mol, XLogP of 3.10, 8 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]non-8-enoic acid is sourced from PubChem (CID 11507316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).