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

C17H31N3O8 — CID 59287676

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)CCCCCO[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H31N3O8/c1-17(2,3)28-16(24)19-13(15(22)23)9-6-7-11-18-14(21)10-5-4-8-12-27-20(25)26/h13H,4-12H2,1-3H3,(H,18,21)(H,19,24)(H,22,23)
InChIKeyPHFDDPNKDMCORH-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.02
Rot. Bonds14

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid (PubChem CID 59287676) has the molecular formula C17H31N3O8 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid
PubChem CID59287676
Molecular FormulaC17H31N3O8
Molecular Weight405.45 g/mol
Exact Mass405.21
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)CCCCCO[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H31N3O8/c1-17(2,3)28-16(24)19-13(15(22)23)9-6-7-11-18-14(21)10-5-4-8-12-27-20(25)26/h13H,4-12H2,1-3H3,(H,18,21)(H,19,24)(H,22,23)
InChIKeyPHFDDPNKDMCORH-UHFFFAOYSA-N
XLogP2.02
TPSA157.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid
CID 86663654
(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
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
CID 86044187
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-(6-methyl-1,2,4,5-tetrazin-3-yl)propanoylamino]hexanoic acid
CID 74223847
(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
CID 139458514
CID 163724094
CID 163724094

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid (CID 59287676) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid is CC(C)(C)OC(=O)NC(CCCCNC(=O)CCCCCO[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid?
The InChIKey is PHFDDPNKDMCORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O8/c1-17(2,3)28-16(24)19-13(15(22)23)9-6-7-11-18-14(21)10-5-4-8-12-27-20(25)26/h13H,4-12H2,1-3H3,(H,18,21)(H,19,24)(H,22,23).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid has a molecular weight of 405.45 g/mol, XLogP of 2.02, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid is sourced from PubChem (CID 59287676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).