4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid

C16H22N2O15 — CID 54200980

IUPAC4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid
SMILESO=C(O)CN(CC(=O)O)CC(C(C(=O)O)C(O)(CC(=O)O)C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H22N2O15/c19-8(20)1-16(33,15(31)32)13(14(29)30)7(18(5-11(25)26)6-12(27)28)2-17(3-9(21)22)4-10(23)24/h7,13,33H,1-6H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyPPFGHXBEKZYKBE-UHFFFAOYSA-N
MW482.35 g/mol
LogP-3.71
Rot. Bonds17

About 4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid

4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid (PubChem CID 54200980) has the molecular formula C16H22N2O15 and a molecular weight of 482.35 g/mol. Its IUPAC name is 4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid
PubChem CID54200980
Molecular FormulaC16H22N2O15
Molecular Weight482.35 g/mol
Exact Mass482.10
IUPAC Name4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid
SMILESO=C(O)CN(CC(=O)O)CC(C(C(=O)O)C(O)(CC(=O)O)C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H22N2O15/c19-8(20)1-16(33,15(31)32)13(14(29)30)7(18(5-11(25)26)6-12(27)28)2-17(3-9(21)22)4-10(23)24/h7,13,33H,1-6H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyPPFGHXBEKZYKBE-UHFFFAOYSA-N
XLogP-3.71
TPSA287.81 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.35
LogP ≤ 5-3.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

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2-hydroxy-4-octanoyltricosane-1,2,3-tricarboxylic acid
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2-[[2-[bis(carboxymethyl)amino]-2-sulfinooxyethyl]-(carboxymethyl)amino]acetic acid
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1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
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(2R,3S,4R,5R)-2-[1,2-bis[bis(carboxymethyl)amino]ethyl]-2,3,4,5,6-pentahydroxyhexanoic acid
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2-[bis(carboxymethyl)amino]acetic acid
CID 22440005
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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid?
The IUPAC name of 4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid (CID 54200980) is 4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid is O=C(O)CN(CC(=O)O)CC(C(C(=O)O)C(O)(CC(=O)O)C(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid?
The InChIKey is PPFGHXBEKZYKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O15/c19-8(20)1-16(33,15(31)32)13(14(29)30)7(18(5-11(25)26)6-12(27)28)2-17(3-9(21)22)4-10(23)24/h7,13,33H,1-6H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid?
4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid has a molecular weight of 482.35 g/mol, XLogP of -3.71, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[bis(carboxymethyl)amino]-2-hydroxypentane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 54200980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).