2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid

C20H39N3O6S — CID 146381931

IUPAC2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCS(=O)(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C20H39N3O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-30(28,29)23-17(15-18(21)24)19(25)22-16(2)20(26)27/h16-17,23H,3-15H2,1-2H3,(H2,21,24)(H,22,25)(H,26,27)
InChIKeyRGCSDUBLDHCZJN-UHFFFAOYSA-N
MW449.61 g/mol
LogP2.05
Rot. Bonds19

About 2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid

2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid (PubChem CID 146381931) has the molecular formula C20H39N3O6S and a molecular weight of 449.61 g/mol. Its IUPAC name is 2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid
PubChem CID146381931
Molecular FormulaC20H39N3O6S
Molecular Weight449.61 g/mol
Exact Mass449.26
IUPAC Name2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCS(=O)(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C20H39N3O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-30(28,29)23-17(15-18(21)24)19(25)22-16(2)20(26)27/h16-17,23H,3-15H2,1-2H3,(H2,21,24)(H,22,25)(H,26,27)
InChIKeyRGCSDUBLDHCZJN-UHFFFAOYSA-N
XLogP2.05
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic 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

(2S)-2-[[(2R)-4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid
CID 146381943
2-[[4-amino-2-(heptylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid
CID 146381944
methyl 4-amino-2-(butylsulfonylamino)-4-oxobutanoate
CID 57264871
(2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid
CID 22878838
2-(2-methylundecanoylamino)propanoic acid
CID 89211024
(2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid
CID 119942919
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 22652915
(2R)-4-amino-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-4-oxobutanoic acid
CID 104935127
(2R)-2-(butylsulfonylamino)butanoic acid
CID 42255264
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 163366810
acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
CID 10170193
(2S)-2-(propylsulfonylamino)propanoic acid
CID 7130952

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid (CID 146381931) is 2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid is CCCCCCCCCCCCCS(=O)(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid?
The InChIKey is RGCSDUBLDHCZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-30(28,29)23-17(15-18(21)24)19(25)22-16(2)20(26)27/h16-17,23H,3-15H2,1-2H3,(H2,21,24)(H,22,25)(H,26,27).
What are the key properties of 2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid?
2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid has a molecular weight of 449.61 g/mol, XLogP of 2.05, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-4-oxo-2-(tridecylsulfonylamino)butanoyl]amino]propanoic acid is sourced from PubChem (CID 146381931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).