(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid

C13H25NO4 — CID 25131811

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
SMILESCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-5-6-7-8-9-10(11(15)16)14-12(17)18-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyPGJIJHNIIQRRGV-JTQLQIEISA-N
MW259.35 g/mol
LogP2.93
Rot. Bonds7

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid (PubChem CID 25131811) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
PubChem CID25131811
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
SMILESCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-5-6-7-8-9-10(11(15)16)14-12(17)18-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyPGJIJHNIIQRRGV-JTQLQIEISA-N
XLogP2.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
CID 163724094
CID 163724094
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
CID 88772976
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(propan-2-ylamino)hexanoic acid
CID 14840637
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid (CID 25131811) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid is CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid?
The InChIKey is PGJIJHNIIQRRGV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-6-7-8-9-10(11(15)16)14-12(17)18-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid has a molecular weight of 259.35 g/mol, XLogP of 2.93, 7 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]octanoic acid is sourced from PubChem (CID 25131811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).