carboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium

C15H27N2O8+ — CID 23563929

IUPACcarboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium
SMILESCCC[N+](CC(=O)O)(CC(O)CNC=O)C(CCC(=O)O)CC(=O)O
InChIInChI=1S/C15H26N2O8/c1-2-5-17(9-15(24)25,8-12(19)7-16-10-18)11(6-14(22)23)3-4-13(20)21/h10-12,19H,2-9H2,1H3,(H3-,16,18,20,21,22,23,24,25)/p+1
InChIKeyUFQNAWAUFVXODW-UHFFFAOYSA-O
MW363.39 g/mol
LogP-0.89
Rot. Bonds15

About carboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium

carboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium (PubChem CID 23563929) has the molecular formula C15H27N2O8+ and a molecular weight of 363.39 g/mol. Its IUPAC name is carboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium.

Molecular Properties

Compound Namecarboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium
PubChem CID23563929
Molecular FormulaC15H27N2O8+
Molecular Weight363.39 g/mol
Exact Mass363.18
IUPAC Namecarboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium
SMILESCCC[N+](CC(=O)O)(CC(O)CNC=O)C(CCC(=O)O)CC(=O)O
InChIInChI=1S/C15H26N2O8/c1-2-5-17(9-15(24)25,8-12(19)7-16-10-18)11(6-14(22)23)3-4-13(20)21/h10-12,19H,2-9H2,1H3,(H3-,16,18,20,21,22,23,24,25)/p+1
InChIKeyUFQNAWAUFVXODW-UHFFFAOYSA-O
XLogP-0.89
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 5-0.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

carboxymethyl-pentan-3-yl-dipropylazanium
CID 24832995
(4S)-4-hydroxyhexanoic acid
CID 14057564
2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate
CID 177390708
(4S)-5-[(1-carboxy-2-formamidoethyl)amino]-4-(methylamino)-5-oxopentanoic acid
CID 166852820
butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
CID 10131180
carboxymethyl-(2-hydroxy-3-propoxypropyl)-dimethylazanium
CID 21014970
butanoic acid;3-hydroxybutanoic acid
CID 131984541
2-(3-hydroxypentylamino)acetic acid
CID 91143486
4-[2-hydroxypropyl(methyl)amino]pentanoic acid
CID 62332604
(2S)-2-(3-hydroxypentanoylamino)pentanedioic acid
CID 90258666
4-hydroxyoctanoic acid
CID 159216758
4,6-dihydroxyoctanoic acid
CID 137380619

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium?
The IUPAC name of carboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium (CID 23563929) is carboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium.
What is the SMILES notation for carboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium?
The canonical SMILES for carboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium is CCC[N+](CC(=O)O)(CC(O)CNC=O)C(CCC(=O)O)CC(=O)O.
What is the InChIKey of carboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium?
The InChIKey is UFQNAWAUFVXODW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H26N2O8/c1-2-5-17(9-15(24)25,8-12(19)7-16-10-18)11(6-14(22)23)3-4-13(20)21/h10-12,19H,2-9H2,1H3,(H3-,16,18,20,21,22,23,24,25)/p+1.
What are the key properties of carboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium?
carboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium has a molecular weight of 363.39 g/mol, XLogP of -0.89, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-(1,4-dicarboxybutan-2-yl)-(3-formamido-2-hydroxypropyl)-propylazanium is sourced from PubChem (CID 23563929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).