[(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium

C9H17N2O5+ — CID 117072005

IUPAC[(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium
SMILESCNC(=O)CC[C@H](C[C@H]([NH3+])C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5/c1-11-7(12)3-2-5(8(13)14)4-6(10)9(15)16/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p+1/t5-,6+/m1/s1
InChIKeyNIJAFEMYFNBSBE-RITPCOANSA-O
MW233.24 g/mol
LogP-1.70
Rot. Bonds7

About [(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium

[(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium (PubChem CID 117072005) has the molecular formula C9H17N2O5+ and a molecular weight of 233.24 g/mol. Its IUPAC name is [(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium.

Molecular Properties

Compound Name[(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium
PubChem CID117072005
Molecular FormulaC9H17N2O5+
Molecular Weight233.24 g/mol
Exact Mass233.11
IUPAC Name[(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium
SMILESCNC(=O)CC[C@H](C[C@H]([NH3+])C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5/c1-11-7(12)3-2-5(8(13)14)4-6(10)9(15)16/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p+1/t5-,6+/m1/s1
InChIKeyNIJAFEMYFNBSBE-RITPCOANSA-O
XLogP-1.70
TPSA131.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(4r)-4-[3-(Methylamino)-3-Oxopropyl]-L-Glutamic Acid
CID 24905647
(4r)-4-{3-[hydroxy(Methyl)amino]-3-Oxopropyl}-L-Glutamic Acid
CID 70789291
(2S,4R)-4-(3-Amino-3-oxopropyl)glutamic acid
CID 24905646
(2S,4R)-2-amino-4-(3-(ethylamino)-3-oxopropyl)pentanedioic acid
CID 44568312
(2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid
CID 71574743
(2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid
CID 71574745
(2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid
CID 71574746
(2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid
CID 71574747
(2S,4R)-2-amino-4-[3-(hydroxyamino)-3-oxopropyl]pentanedioic acid
CID 71574838
(2S,3S,4R)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 44828490
(2S,4R)-2-amino-4-[3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropyl]pentanedioic acid
CID 71574833
(2S,4R)-2-amino-4-(3-aminopropyl)pentanedioic acid
CID 71574840

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium?
The IUPAC name of [(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium (CID 117072005) is [(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium.
What is the SMILES notation for [(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium?
The canonical SMILES for [(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium is CNC(=O)CC[C@H](C[C@H]([NH3+])C(=O)O)C(=O)O.
What is the InChIKey of [(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium?
The InChIKey is NIJAFEMYFNBSBE-RITPCOANSA-O. The full InChI is InChI=1S/C9H16N2O5/c1-11-7(12)3-2-5(8(13)14)4-6(10)9(15)16/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p+1/t5-,6+/m1/s1.
What are the key properties of [(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium?
[(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium has a molecular weight of 233.24 g/mol, XLogP of -1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium is sourced from PubChem (CID 117072005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).