(3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride

C16H26ClNO10 — CID 169082097

IUPAC(3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride
SMILESCl.NC[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@H](CC(=O)O)[C@H](CCC(=O)O)CC(=O)O
InChIInChI=1S/C16H25NO10.ClH/c17-7-9(4-14(22)23)11(6-16(26)27)10(5-15(24)25)8(3-13(20)21)1-2-12(18)19;/h8-11H,1-7,17H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);1H/t8-,9-,10-,11+;/m1./s1
InChIKeyHIZQZAAUJKFQBT-ZCJARRQASA-N
MW427.83 g/mol
LogP0.60
Rot. Bonds15

About (3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride

(3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride (PubChem CID 169082097) has the molecular formula C16H26ClNO10 and a molecular weight of 427.83 g/mol. Its IUPAC name is (3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride
PubChem CID169082097
Molecular FormulaC16H26ClNO10
Molecular Weight427.83 g/mol
Exact Mass427.12
IUPAC Name(3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride
SMILESCl.NC[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@H](CC(=O)O)[C@H](CCC(=O)O)CC(=O)O
InChIInChI=1S/C16H25NO10.ClH/c17-7-9(4-14(22)23)11(6-16(26)27)10(5-15(24)25)8(3-13(20)21)1-2-12(18)19;/h8-11H,1-7,17H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);1H/t8-,9-,10-,11+;/m1./s1
InChIKeyHIZQZAAUJKFQBT-ZCJARRQASA-N
XLogP0.60
TPSA212.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.83
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride with MolForge

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Related Compounds

3,4-bis(carboxymethyl)heptanedioic acid
CID 139673912
(3S)-3-propan-2-ylhexanedioic acid
CID 71391350
4-(carboxymethyl)-3-phosphanylheptanedioic acid
CID 87413229
3-(carboxymethyl)-2-methylhexanedioic acid
CID 89099861
3-(2-aminoethyl)hexanedioic acid
CID 141064631
(3S)-4-amino-3-fluorobutanoic acid;hydrochloride
CID 155906053
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
2-aminoacetic acid;2-aminobutanedioic acid;2-aminopentanedioic acid
CID 88786935
tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid
CID 160730192
(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)
CID 87733347
(3R)-4-amino-3-methylbutanoic acid;hydrochloride
CID 87721123
3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid
CID 21330193

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride?
The IUPAC name of (3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride (CID 169082097) is (3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride.
What is the SMILES notation for (3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride?
The canonical SMILES for (3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride is Cl.NC[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@H](CC(=O)O)[C@H](CCC(=O)O)CC(=O)O.
What is the InChIKey of (3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride?
The InChIKey is HIZQZAAUJKFQBT-ZCJARRQASA-N. The full InChI is InChI=1S/C16H25NO10.ClH/c17-7-9(4-14(22)23)11(6-16(26)27)10(5-15(24)25)8(3-13(20)21)1-2-12(18)19;/h8-11H,1-7,17H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);1H/t8-,9-,10-,11+;/m1./s1.
What are the key properties of (3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride?
(3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride has a molecular weight of 427.83 g/mol, XLogP of 0.60, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride is sourced from PubChem (CID 169082097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).