2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid

C13H17NO12 — CID 20768418

IUPAC2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid
SMILESCOC(=O)CC(C(=O)O)N(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H17NO12/c1-26-10(19)4-7(13(24)25)14(5(11(20)21)2-8(15)16)6(12(22)23)3-9(17)18/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18)(H,20,21)(H,22,23)(H,24,25)
InChIKeyPVRPTYBSTRSHTN-UHFFFAOYSA-N
MW379.27 g/mol
LogP-1.84
Rot. Bonds12

About 2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid

2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid (PubChem CID 20768418) has the molecular formula C13H17NO12 and a molecular weight of 379.27 g/mol. Its IUPAC name is 2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid
PubChem CID20768418
Molecular FormulaC13H17NO12
Molecular Weight379.27 g/mol
Exact Mass379.08
IUPAC Name2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid
SMILESCOC(=O)CC(C(=O)O)N(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C13H17NO12/c1-26-10(19)4-7(13(24)25)14(5(11(20)21)2-8(15)16)6(12(22)23)3-9(17)18/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18)(H,20,21)(H,22,23)(H,24,25)
InChIKeyPVRPTYBSTRSHTN-UHFFFAOYSA-N
XLogP-1.84
TPSA216.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 5-1.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid?
The IUPAC name of 2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid (CID 20768418) is 2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid.
What is the SMILES notation for 2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid?
The canonical SMILES for 2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid is COC(=O)CC(C(=O)O)N(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid?
The InChIKey is PVRPTYBSTRSHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO12/c1-26-10(19)4-7(13(24)25)14(5(11(20)21)2-8(15)16)6(12(22)23)3-9(17)18/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid?
2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid has a molecular weight of 379.27 g/mol, XLogP of -1.84, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-carboxy-3-methoxy-3-oxopropyl)-(1,2-dicarboxyethyl)amino]butanedioic acid is sourced from PubChem (CID 20768418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).