(2S)-6-amino-2-(dinitroamino)hexanoic acid

C6H12N4O6 — CID 87748918

IUPAC(2S)-6-amino-2-(dinitroamino)hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H12N4O6/c7-4-2-1-3-5(6(11)12)8(9(13)14)10(15)16/h5H,1-4,7H2,(H,11,12)/t5-/m0/s1
InChIKeyFTHBXNXYHKTYKY-YFKPBYRVSA-N
MW236.18 g/mol
LogP-0.75
Rot. Bonds8

About (2S)-6-amino-2-(dinitroamino)hexanoic acid

(2S)-6-amino-2-(dinitroamino)hexanoic acid (PubChem CID 87748918) has the molecular formula C6H12N4O6 and a molecular weight of 236.18 g/mol. Its IUPAC name is (2S)-6-amino-2-(dinitroamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(dinitroamino)hexanoic acid
PubChem CID87748918
Molecular FormulaC6H12N4O6
Molecular Weight236.18 g/mol
Exact Mass236.08
IUPAC Name(2S)-6-amino-2-(dinitroamino)hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H12N4O6/c7-4-2-1-3-5(6(11)12)8(9(13)14)10(15)16/h5H,1-4,7H2,(H,11,12)/t5-/m0/s1
InChIKeyFTHBXNXYHKTYKY-YFKPBYRVSA-N
XLogP-0.75
TPSA152.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(diiodoamino)hexanoic acid
CID 175237266
(2S)-6-amino-2-[di(propan-2-yl)amino]hexanoic acid
CID 150108342
2-(11-aminoundecyl)propanedioic acid
CID 87187189
2-(7-aminoheptyl)propanedioic acid
CID 90276909
(2S)-6-amino-2-[ethyl(methyl)amino]hexanoic acid
CID 149149504
(2S)-6-amino-2-[hydroxy(phosphono)amino]hexanoic acid
CID 54536172
(2S)-6-amino-2-[methyl(propyl)amino]hexanoic acid
CID 150390621
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047
(2S)-6-amino-2-[hydroxy(phosphonomethyl)amino]hexanoic acid
CID 25153752
(2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid
CID 153428240
2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid
CID 141447333
(2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid
CID 90249102

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(dinitroamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(dinitroamino)hexanoic acid (CID 87748918) is (2S)-6-amino-2-(dinitroamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(dinitroamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(dinitroamino)hexanoic acid is NCCCC[C@@H](C(=O)O)N([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (2S)-6-amino-2-(dinitroamino)hexanoic acid?
The InChIKey is FTHBXNXYHKTYKY-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12N4O6/c7-4-2-1-3-5(6(11)12)8(9(13)14)10(15)16/h5H,1-4,7H2,(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-6-amino-2-(dinitroamino)hexanoic acid?
(2S)-6-amino-2-(dinitroamino)hexanoic acid has a molecular weight of 236.18 g/mol, XLogP of -0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(dinitroamino)hexanoic acid is sourced from PubChem (CID 87748918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).