2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid

C10H18N2O8 — CID 20789775

IUPAC2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid
SMILESCOC(NC(CC(=O)O)C(=O)O)C(CO)NCC(=O)O
InChIInChI=1S/C10H18N2O8/c1-20-9(6(4-13)11-3-8(16)17)12-5(10(18)19)2-7(14)15/h5-6,9,11-13H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyOZBQMMVQEADMHD-UHFFFAOYSA-N
MW294.26 g/mol
LogP-2.49
Rot. Bonds11

About 2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid

2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid (PubChem CID 20789775) has the molecular formula C10H18N2O8 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid
PubChem CID20789775
Molecular FormulaC10H18N2O8
Molecular Weight294.26 g/mol
Exact Mass294.11
IUPAC Name2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid
SMILESCOC(NC(CC(=O)O)C(=O)O)C(CO)NCC(=O)O
InChIInChI=1S/C10H18N2O8/c1-20-9(6(4-13)11-3-8(16)17)12-5(10(18)19)2-7(14)15/h5-6,9,11-13H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyOZBQMMVQEADMHD-UHFFFAOYSA-N
XLogP-2.49
TPSA165.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.26
LogP ≤ 5-2.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethylenediamine-N,N'-disuccinic acid
CID 497266
Aspergillomarasmine A
CID 197028
(S)-2-(((S)-2-(((S)-2-Amino-2-carboxyethyl)amino)-2-carboxyethyl)amino)succinic acid
CID 129078576
Toxin C
CID 10267199
(2S)-2-[[(2S)-2-[[(2R)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
CID 129095380
Edds
CID 123395
L-Aspartic acid, N,N'-1,2-ethanediylbis-, magnesium salt (1:2)
CID 91977554
L-Aspartic acid, N,N'-1,2-ethanediylbis-, compd. with 2-aminoethanol (1:?)
CID 91977589
L-Aspartic acid, N,N'-1,2-ethanediylbis-, compd. with 2-aminoethanol (1:4)
CID 91977590
L-Aspartic acid, N,N'-1,2-ethanediylbis-, magnesium salt (1:?)
CID 91978211
L-Aspartic acid, N,N'-1,2-ethanediylbis-, potassium salt (1:?)
CID 91979168
L-Aspartic acid, N,N'-1,2-ethanediylbis-, sodium salt (1:?)
CID 91979451

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid (CID 20789775) is 2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid is COC(NC(CC(=O)O)C(=O)O)C(CO)NCC(=O)O.
What is the InChIKey of 2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid?
The InChIKey is OZBQMMVQEADMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O8/c1-20-9(6(4-13)11-3-8(16)17)12-5(10(18)19)2-7(14)15/h5-6,9,11-13H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid?
2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid has a molecular weight of 294.26 g/mol, XLogP of -2.49, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carboxymethylamino)-3-hydroxy-1-methoxypropyl]amino]butanedioic acid is sourced from PubChem (CID 20789775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).