2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid

C13H25N3O7 — CID 59287757

IUPAC2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid
SMILESNC(CCCCNC(=O)OCCCCCCO[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H25N3O7/c14-11(12(17)18)7-3-4-8-15-13(19)22-9-5-1-2-6-10-23-16(20)21/h11H,1-10,14H2,(H,15,19)(H,17,18)
InChIKeyMJWLCPUJIHKBAW-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.06
Rot. Bonds14

About 2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid

2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid (PubChem CID 59287757) has the molecular formula C13H25N3O7 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid
PubChem CID59287757
Molecular FormulaC13H25N3O7
Molecular Weight335.36 g/mol
Exact Mass335.17
IUPAC Name2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid
SMILESNC(CCCCNC(=O)OCCCCCCO[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H25N3O7/c14-11(12(17)18)7-3-4-8-15-13(19)22-9-5-1-2-6-10-23-16(20)21/h11H,1-10,14H2,(H,15,19)(H,17,18)
InChIKeyMJWLCPUJIHKBAW-UHFFFAOYSA-N
XLogP1.06
TPSA154.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.06
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)-2-amino-6-(butoxycarbonylamino)hexanoic acid
CID 87110620
2-amino-6-(2-trimethylsilylethoxycarbonylamino)hexanoic acid
CID 87631740
bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid
CID 59287601
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-amino-6-(cyclopropyloxycarbonylamino)hexanoic acid
CID 90090745
2-amino-4-nitrooxybutanoic acid;nitric acid
CID 87110695
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
(2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid
CID 90111541

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid?
The IUPAC name of 2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid (CID 59287757) is 2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid?
The canonical SMILES for 2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid is NC(CCCCNC(=O)OCCCCCCO[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid?
The InChIKey is MJWLCPUJIHKBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O7/c14-11(12(17)18)7-3-4-8-15-13(19)22-9-5-1-2-6-10-23-16(20)21/h11H,1-10,14H2,(H,15,19)(H,17,18).
What are the key properties of 2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid?
2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid has a molecular weight of 335.36 g/mol, XLogP of 1.06, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 59287757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).