2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid

C13H25N3O9S — CID 10200936

IUPAC2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid
SMILESCC(O)CNCCNC(=O)C(CCS(=O)(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H25N3O9S/c1-9(17)6-14-3-4-15-13(22)10(2-5-26(23,24)25)16(7-11(18)19)8-12(20)21/h9-10,14,17H,2-8H2,1H3,(H,15,22)(H,18,19)(H,20,21)(H,23,24,25)
InChIKeyGEPTZWMIEUYJLU-UHFFFAOYSA-N
MW399.42 g/mol
LogP-2.81
Rot. Bonds14

About 2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid

2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid (PubChem CID 10200936) has the molecular formula C13H25N3O9S and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid
PubChem CID10200936
Molecular FormulaC13H25N3O9S
Molecular Weight399.42 g/mol
Exact Mass399.13
IUPAC Name2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid
SMILESCC(O)CNCCNC(=O)C(CCS(=O)(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H25N3O9S/c1-9(17)6-14-3-4-15-13(22)10(2-5-26(23,24)25)16(7-11(18)19)8-12(20)21/h9-10,14,17H,2-8H2,1H3,(H,15,22)(H,18,19)(H,20,21)(H,23,24,25)
InChIKeyGEPTZWMIEUYJLU-UHFFFAOYSA-N
XLogP-2.81
TPSA193.57 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 5-2.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid (CID 10200936) is 2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid is CC(O)CNCCNC(=O)C(CCS(=O)(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid?
The InChIKey is GEPTZWMIEUYJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O9S/c1-9(17)6-14-3-4-15-13(22)10(2-5-26(23,24)25)16(7-11(18)19)8-12(20)21/h9-10,14,17H,2-8H2,1H3,(H,15,22)(H,18,19)(H,20,21)(H,23,24,25).
What are the key properties of 2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid?
2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid has a molecular weight of 399.42 g/mol, XLogP of -2.81, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid is sourced from PubChem (CID 10200936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).