2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid

C8H17N2O6PS — CID 143706824

IUPAC2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid
SMILESCN(C)CP(=O)(CN(CC(=O)O)CC(=O)O)SO
InChIInChI=1S/C8H17N2O6PS/c1-9(2)5-17(15,18-16)6-10(3-7(11)12)4-8(13)14/h16H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyDVNNDDRUXCGGGH-UHFFFAOYSA-N
MW300.27 g/mol
LogP0.42
Rot. Bonds9

About 2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid

2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid (PubChem CID 143706824) has the molecular formula C8H17N2O6PS and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid
PubChem CID143706824
Molecular FormulaC8H17N2O6PS
Molecular Weight300.27 g/mol
Exact Mass300.05
IUPAC Name2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid
SMILESCN(C)CP(=O)(CN(CC(=O)O)CC(=O)O)SO
InChIInChI=1S/C8H17N2O6PS/c1-9(2)5-17(15,18-16)6-10(3-7(11)12)4-8(13)14/h16H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyDVNNDDRUXCGGGH-UHFFFAOYSA-N
XLogP0.42
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl(phosphonomethyl)amino]acetic acid;iron(2+)
CID 85470348
2-[bis(carboxymethyl)amino]acetic acid;N,N-dimethylmethanamine
CID 88838366
2-[bis(carboxymethyl)amino]acetic acid
CID 22440005
tricalcium;2-(dimethylamino)acetic acid;diphosphate
CID 174914773
azane;2-(dimethylamino)acetic acid
CID 172828475
CID 160559897
CID 160559897
CID 23617736
CID 23617736
2-[bis(carboxymethyl)amino]acetic acid;cerium
CID 88686592
bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane
CID 87731380
2-[[hydroxy(methoxy)phosphoryl]methyl-(phosphonomethyl)amino]acetic acid
CID 58503097
azanium;2-[bis(carboxymethyl)amino]acetic acid;manganese
CID 71301305
carbon dioxide;2-[carboxymethyl(phosphonomethyl)amino]acetic acid;methanol;4-phosphonobutanoic acid
CID 161417548

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid (CID 143706824) is 2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid is CN(C)CP(=O)(CN(CC(=O)O)CC(=O)O)SO.
What is the InChIKey of 2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid?
The InChIKey is DVNNDDRUXCGGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O6PS/c1-9(2)5-17(15,18-16)6-10(3-7(11)12)4-8(13)14/h16H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid?
2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid has a molecular weight of 300.27 g/mol, XLogP of 0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid is sourced from PubChem (CID 143706824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).