(2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid

C16H23NO14 — CID 11751374

IUPAC(2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid
SMILESO=C(O)CC(OCCN(CCOC(CC(=O)O)C(=O)O)[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C16H23NO14/c18-11(19)5-8(14(24)25)17(1-3-30-9(15(26)27)6-12(20)21)2-4-31-10(16(28)29)7-13(22)23/h8-10H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)/t8-,9?,10?/m0/s1
InChIKeyNKIMVYCHUBDCSC-IDKOKCKLSA-N
MW453.35 g/mol
LogP-1.89
Rot. Bonds18

About (2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid

(2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid (PubChem CID 11751374) has the molecular formula C16H23NO14 and a molecular weight of 453.35 g/mol. Its IUPAC name is (2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid
PubChem CID11751374
Molecular FormulaC16H23NO14
Molecular Weight453.35 g/mol
Exact Mass453.11
IUPAC Name(2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid
SMILESO=C(O)CC(OCCN(CCOC(CC(=O)O)C(=O)O)[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C16H23NO14/c18-11(19)5-8(14(24)25)17(1-3-30-9(15(26)27)6-12(20)21)2-4-31-10(16(28)29)7-13(22)23/h8-10H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)/t8-,9?,10?/m0/s1
InChIKeyNKIMVYCHUBDCSC-IDKOKCKLSA-N
XLogP-1.89
TPSA245.50 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.35
LogP ≤ 5-1.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid (CID 11751374) is (2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid is O=C(O)CC(OCCN(CCOC(CC(=O)O)C(=O)O)[C@@H](CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid?
The InChIKey is NKIMVYCHUBDCSC-IDKOKCKLSA-N. The full InChI is InChI=1S/C16H23NO14/c18-11(19)5-8(14(24)25)17(1-3-30-9(15(26)27)6-12(20)21)2-4-31-10(16(28)29)7-13(22)23/h8-10H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)/t8-,9?,10?/m0/s1.
What are the key properties of (2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid?
(2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid has a molecular weight of 453.35 g/mol, XLogP of -1.89, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid is sourced from PubChem (CID 11751374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).