1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

C10H17N3O7S — CID 123721025

IUPAC1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESNCCCC[C@H](N)C(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C10H17N3O7S/c11-4-2-1-3-6(12)10(16)20-13-8(14)5-7(9(13)15)21(17,18)19/h5-6,14-15H,1-4,11-12H2,(H,17,18,19)/t6-/m0/s1
InChIKeyCRGSGAXKIRFPAD-LURJTMIESA-N
MW323.33 g/mol
LogP-1.44
Rot. Bonds7

About 1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 123721025) has the molecular formula C10H17N3O7S and a molecular weight of 323.33 g/mol. Its IUPAC name is 1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID123721025
Molecular FormulaC10H17N3O7S
Molecular Weight323.33 g/mol
Exact Mass323.08
IUPAC Name1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESNCCCC[C@H](N)C(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C10H17N3O7S/c11-4-2-1-3-6(12)10(16)20-13-8(14)5-7(9(13)15)21(17,18)19/h5-6,14-15H,1-4,11-12H2,(H,17,18,19)/t6-/m0/s1
InChIKeyCRGSGAXKIRFPAD-LURJTMIESA-N
XLogP-1.44
TPSA178.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic 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

1-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53695448
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
2,5-Dihydroxy-1-(4,4,5,5,6,6,7,7,7-nonafluoroheptanoyloxy)pyrrole-3-sulfonic acid
CID 90692071
1-[4,4,5,5,6,6,7,7,8,8,9,9-Dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91476457
2,5-dihydroxy-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]oxypyrrole-3-sulfonic acid
CID 123316549
1-Hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54402530
(2,5-Dihydroxypyrrol-1-yl) 6-aminohexanoate
CID 53714227
14-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-14-oxotetradecanoic acid
CID 57289590
1-[6-(2,5-Dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91017069
2-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 91065645
1-[4-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91361208

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 123721025) is 1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is NCCCC[C@H](N)C(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is CRGSGAXKIRFPAD-LURJTMIESA-N. The full InChI is InChI=1S/C10H17N3O7S/c11-4-2-1-3-6(12)10(16)20-13-8(14)5-7(9(13)15)21(17,18)19/h5-6,14-15H,1-4,11-12H2,(H,17,18,19)/t6-/m0/s1.
What are the key properties of 1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 323.33 g/mol, XLogP of -1.44, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,6-diaminohexanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 123721025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).