3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid

C13H25NO7S — CID 139311383

IUPAC3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid
SMILESCC(CN(C(C)CC(=O)O)C(C)CC(C)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C13H25NO7S/c1-8(13(17)18)7-14(10(3)6-12(15)16)9(2)5-11(4)22(19,20)21/h8-11H,5-7H2,1-4H3,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyMXNZUURGAKNNET-UHFFFAOYSA-N
MW339.41 g/mol
LogP0.93
Rot. Bonds10

About 3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid

3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid (PubChem CID 139311383) has the molecular formula C13H25NO7S and a molecular weight of 339.41 g/mol. Its IUPAC name is 3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid
PubChem CID139311383
Molecular FormulaC13H25NO7S
Molecular Weight339.41 g/mol
Exact Mass339.14
IUPAC Name3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid
SMILESCC(CN(C(C)CC(=O)O)C(C)CC(C)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C13H25NO7S/c1-8(13(17)18)7-14(10(3)6-12(15)16)9(2)5-11(4)22(19,20)21/h8-11H,5-7H2,1-4H3,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyMXNZUURGAKNNET-UHFFFAOYSA-N
XLogP0.93
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(Dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid
CID 21348289
3-[Pentyl(2-sulfoethyl)amino]propanoic acid
CID 87077082
(2S)-2-[methyl(pentyl)amino]-4-sulfobutanoic acid
CID 88113635
3-(Dibutylamino)-2-sulfopropanoic acid
CID 88760094
3-[Methyl(2-methylpropyl)amino]-2-sulfopropanoic acid
CID 88830332
4-[1-Cyclopropylethyl(methyl)sulfamoyl]butanoic acid
CID 43569102
4-[Methyl(pentan-2-yl)sulfamoyl]butanoic acid
CID 43572056
4-[Butan-2-yl(butyl)sulfamoyl]butanoic acid
CID 54876216
4-[Pentyl(propan-2-yl)sulfamoyl]butanoic acid
CID 54876218
4-[Cyclopropyl(3-methylbutyl)sulfamoyl]butanoic acid
CID 54876235
4-[Cyclopropylmethyl(propan-2-yl)sulfamoyl]butanoic acid
CID 54999775
4-[Methyl(4-methylpentan-2-yl)sulfamoyl]butanoic acid
CID 60950503

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid?
The IUPAC name of 3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid (CID 139311383) is 3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid?
The canonical SMILES for 3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid is CC(CN(C(C)CC(=O)O)C(C)CC(C)S(=O)(=O)O)C(=O)O.
What is the InChIKey of 3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid?
The InChIKey is MXNZUURGAKNNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO7S/c1-8(13(17)18)7-14(10(3)6-12(15)16)9(2)5-11(4)22(19,20)21/h8-11H,5-7H2,1-4H3,(H,15,16)(H,17,18)(H,19,20,21).
What are the key properties of 3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid?
3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid has a molecular weight of 339.41 g/mol, XLogP of 0.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid is sourced from PubChem (CID 139311383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).