2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid

C18H33N5O12 — CID 59690837

IUPAC2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)C(=O)NCC(O)CO)CCN(CC(=O)O)C(=O)NCC(O)CO
InChIInChI=1S/C18H33N5O12/c24-10-12(26)5-19-17(34)22(8-15(30)31)3-1-21(7-14(28)29)2-4-23(9-16(32)33)18(35)20-6-13(27)11-25/h12-13,24-27H,1-11H2,(H,19,34)(H,20,35)(H,28,29)(H,30,31)(H,32,33)
InChIKeyVMVVEMDAZDTBCK-UHFFFAOYSA-N
MW511.49 g/mol
LogP-4.73
Rot. Bonds18

About 2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid

2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid (PubChem CID 59690837) has the molecular formula C18H33N5O12 and a molecular weight of 511.49 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid
PubChem CID59690837
Molecular FormulaC18H33N5O12
Molecular Weight511.49 g/mol
Exact Mass511.21
IUPAC Name2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)C(=O)NCC(O)CO)CCN(CC(=O)O)C(=O)NCC(O)CO
InChIInChI=1S/C18H33N5O12/c24-10-12(26)5-19-17(34)22(8-15(30)31)3-1-21(7-14(28)29)2-4-23(9-16(32)33)18(35)20-6-13(27)11-25/h12-13,24-27H,1-11H2,(H,19,34)(H,20,35)(H,28,29)(H,30,31)(H,32,33)
InChIKeyVMVVEMDAZDTBCK-UHFFFAOYSA-N
XLogP-4.73
TPSA260.74 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 5-4.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid (CID 59690837) is 2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)C(=O)NCC(O)CO)CCN(CC(=O)O)C(=O)NCC(O)CO.
What is the InChIKey of 2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid?
The InChIKey is VMVVEMDAZDTBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O12/c24-10-12(26)5-19-17(34)22(8-15(30)31)3-1-21(7-14(28)29)2-4-23(9-16(32)33)18(35)20-6-13(27)11-25/h12-13,24-27H,1-11H2,(H,19,34)(H,20,35)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid?
2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid has a molecular weight of 511.49 g/mol, XLogP of -4.73, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[carboxymethyl(2,3-dihydroxypropylcarbamoyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 59690837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).