(7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate

C10H19N2O4- — CID 146026637

IUPAC(7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate
SMILESC[C@H]([NH3+])[C@@H](CCCCCC(=O)[O-])NC(=O)[O-]
InChIInChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/p-1/t7-,8+/m0/s1
InChIKeyOQNJZSIPDMTUAJ-JGVFFNPUSA-M
MW231.27 g/mol
LogP-2.38
Rot. Bonds8

About (7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate

(7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate (PubChem CID 146026637) has the molecular formula C10H19N2O4- and a molecular weight of 231.27 g/mol. Its IUPAC name is (7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate.

Molecular Properties

Compound Name(7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate
PubChem CID146026637
Molecular FormulaC10H19N2O4-
Molecular Weight231.27 g/mol
Exact Mass231.14
IUPAC Name(7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate
SMILESC[C@H]([NH3+])[C@@H](CCCCCC(=O)[O-])NC(=O)[O-]
InChIInChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/p-1/t7-,8+/m0/s1
InChIKeyOQNJZSIPDMTUAJ-JGVFFNPUSA-M
XLogP-2.38
TPSA119.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 5-2.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dethiobiotin(1-)
CID 25244917
(4R,5S)-dethiobiotin(1-)
CID 36688063
7-(Carboxyamino)-8-Amino-Nonanoic Acid
CID 444640
Mixed Carbamic Phosphoric Acid Anhydride of 7,8-Diaminononanic Acid
CID 445026
(2S,5S,8S)-2,5-dimethyl-3,6,15-trioxo-1,4,7-triazacyclopentadecane-8-carboxylic acid
CID 44286189
(2S,5S,8R)-2,5-dimethyl-3,6,15-trioxo-1,4,7-triazacyclopentadecane-8-carboxylic acid
CID 44286190
8-Amino-7-carboxyamino-nonanoic acid with aluminum fluoride
CID 42626529
Methyl 11-(methoxycarbonylamino)unde-canoate
CID 18983477
(2r,6s)-2-Amino-6-(Carboxyamino)-7-{[(1r)-1-Carboxyethyl]amino}-7-Oxoheptanoic Acid
CID 123132934
Methyl 8-[2-[(8-methoxy-8-oxooctanoyl)amino]ethylamino]-8-oxooctanoate
CID 10023930
8-Amino-7-(carboxyamino)nonanoate
CID 4474067
8-Amino-7-(methylamino)nonanoic acid
CID 10013102

Frequently Asked Questions

What is the IUPAC name of (7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate?
The IUPAC name of (7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate (CID 146026637) is (7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate.
What is the SMILES notation for (7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate?
The canonical SMILES for (7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate is C[C@H]([NH3+])[C@@H](CCCCCC(=O)[O-])NC(=O)[O-].
What is the InChIKey of (7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate?
The InChIKey is OQNJZSIPDMTUAJ-JGVFFNPUSA-M. The full InChI is InChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/p-1/t7-,8+/m0/s1.
What are the key properties of (7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate?
(7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate has a molecular weight of 231.27 g/mol, XLogP of -2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-8-azaniumyl-7-(carboxylatoamino)nonanoate is sourced from PubChem (CID 146026637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).