2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid

C14H24N2O5 — CID 86044187

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-5-11(17)15-9-7-6-8-10(12(18)19)16-13(20)21-14(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyIUMYNYLBBLLMKJ-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.44
Rot. Bonds8

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid (PubChem CID 86044187) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
PubChem CID86044187
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-5-11(17)15-9-7-6-8-10(12(18)19)16-13(20)21-14(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyIUMYNYLBBLLMKJ-UHFFFAOYSA-N
XLogP1.44
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87085942
2,6-bis(prop-2-enoylamino)hexanoic acid
CID 156696069
CID 163724094
CID 163724094
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(propan-2-ylamino)hexanoic acid
CID 14840637
2-(2-methylprop-2-enoylamino)-6-(prop-2-enoylamino)hexanoic acid
CID 152515110
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid
CID 86663654
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid (CID 86044187) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid is C=CC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid?
The InChIKey is IUMYNYLBBLLMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-5-11(17)15-9-7-6-8-10(12(18)19)16-13(20)21-14(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,15,17)(H,16,20)(H,18,19).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid has a molecular weight of 300.36 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 86044187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).