2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid

C15H18N2O10 — CID 21131089

IUPAC2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid
SMILESC#CCN(CN(CC#C)C(C(=O)O)C(O)C(=O)O)C(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C15H18N2O10/c1-3-5-16(8(12(20)21)10(18)14(24)25)7-17(6-4-2)9(13(22)23)11(19)15(26)27/h1-2,8-11,18-19H,5-7H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeySADASICLSUFTJV-UHFFFAOYSA-N
MW386.31 g/mol
LogP-3.39
Rot. Bonds12

About 2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid

2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid (PubChem CID 21131089) has the molecular formula C15H18N2O10 and a molecular weight of 386.31 g/mol. Its IUPAC name is 2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid
PubChem CID21131089
Molecular FormulaC15H18N2O10
Molecular Weight386.31 g/mol
Exact Mass386.10
IUPAC Name2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid
SMILESC#CCN(CN(CC#C)C(C(=O)O)C(O)C(=O)O)C(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C15H18N2O10/c1-3-5-16(8(12(20)21)10(18)14(24)25)7-17(6-4-2)9(13(22)23)11(19)15(26)27/h1-2,8-11,18-19H,5-7H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeySADASICLSUFTJV-UHFFFAOYSA-N
XLogP-3.39
TPSA196.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.31
LogP ≤ 5-3.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid?
The IUPAC name of 2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid (CID 21131089) is 2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid.
What is the SMILES notation for 2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid?
The canonical SMILES for 2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid is C#CCN(CN(CC#C)C(C(=O)O)C(O)C(=O)O)C(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid?
The InChIKey is SADASICLSUFTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O10/c1-3-5-16(8(12(20)21)10(18)14(24)25)7-17(6-4-2)9(13(22)23)11(19)15(26)27/h1-2,8-11,18-19H,5-7H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid?
2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid has a molecular weight of 386.31 g/mol, XLogP of -3.39, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,2-dicarboxy-2-hydroxyethyl)-prop-2-ynylamino]methyl-prop-2-ynylamino]-3-hydroxybutanedioic acid is sourced from PubChem (CID 21131089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).