2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid

C10H18N2O8 — CID 131752452

IUPAC2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid
SMILESO=C(O)CNC(O)CC(NCCC(O)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O8/c13-6(10(19)20)1-2-11-5(9(17)18)3-7(14)12-4-8(15)16/h5-7,11-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyMQDGZZFOZKWSKP-UHFFFAOYSA-N
MW294.26 g/mol
LogP-2.75
Rot. Bonds11

About 2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid

2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid (PubChem CID 131752452) has the molecular formula C10H18N2O8 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid
PubChem CID131752452
Molecular FormulaC10H18N2O8
Molecular Weight294.26 g/mol
Exact Mass294.11
IUPAC Name2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid
SMILESO=C(O)CNC(O)CC(NCCC(O)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O8/c13-6(10(19)20)1-2-11-5(9(17)18)3-7(14)12-4-8(15)16/h5-7,11-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyMQDGZZFOZKWSKP-UHFFFAOYSA-N
XLogP-2.75
TPSA176.42 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.26
LogP ≤ 5-2.75
H-Bond Donors ≤ 57
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

avenic acid A
CID 16070004
2'-Deoxymugineic acid
CID 189811
Isomugineic acid
CID 3085404
Distichonic acid A
CID 85405750
1-[3-Carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl]azetidine-2-carboxylic acid
CID 4641377
avenic acid B
CID 16070022
3-Epi-3-hydroxymugineate(2-)
CID 25201082
3-Epi-3-hydroxy-2'-deoxymugineate
CID 25202352
2'-Deoxymugineate
CID 45266659
Mugineate(2-)
CID 45266663
3-Hydroxymugineic acid
CID 194573
Mugineic acid
CID 11067153

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid?
The IUPAC name of 2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid (CID 131752452) is 2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid is O=C(O)CNC(O)CC(NCCC(O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid?
The InChIKey is MQDGZZFOZKWSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O8/c13-6(10(19)20)1-2-11-5(9(17)18)3-7(14)12-4-8(15)16/h5-7,11-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid?
2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid has a molecular weight of 294.26 g/mol, XLogP of -2.75, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carboxy-3-hydroxypropyl)amino]-4-(carboxymethylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 131752452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).