CID 174613055

C10H19N3O12S3 — CID 174613055

IUPAC—
SMILESNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.O=S(=O)(O)S(=O)(=O)O
InChIInChI=1S/C10H17N3O6S.H2O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;1-7(2,3)8(4,5)6/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);(H,1,2,3)(H,4,5,6)
InChIKeyYXBJQAWNYJZBPF-UHFFFAOYSA-N
MW469.47 g/mol
LogP-3.53
Rot. Bonds10

About CID 174613055

CID 174613055 (PubChem CID 174613055) has the molecular formula C10H19N3O12S3 and a molecular weight of 469.47 g/mol.

Molecular Properties

Compound NameCID 174613055
PubChem CID174613055
Molecular FormulaC10H19N3O12S3
Molecular Weight469.47 g/mol
Exact Mass469.01
IUPAC Name—
SMILESNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.O=S(=O)(O)S(=O)(=O)O
InChIInChI=1S/C10H17N3O6S.H2O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;1-7(2,3)8(4,5)6/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);(H,1,2,3)(H,4,5,6)
InChIKeyYXBJQAWNYJZBPF-UHFFFAOYSA-N
XLogP-3.53
TPSA267.56 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 5-3.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 174613055 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

bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
CID 157487593
CID 157487593
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;λ2-plumbane
CID 173038882
CID 158170006
CID 158170006
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;chromium(3+);trichloride
CID 174957158
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
CID 172752058
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174506794
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;formamide
CID 160843323
2-amino-5-[[1-[[1-carboxy-4-[[1-[[1-carboxy-4-[[1-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 14704025
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 174868868
2-amino-3-(2-amino-2-carboxyethyl)sulfanylpropanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 87148305

Frequently Asked Questions

What is the IUPAC name of CID 174613055?
The IUPAC name of CID 174613055 (CID 174613055) is not available.
What is the SMILES notation for CID 174613055?
The canonical SMILES for CID 174613055 is NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.O=S(=O)(O)S(=O)(=O)O.
What is the InChIKey of CID 174613055?
The InChIKey is YXBJQAWNYJZBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O6S.H2O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;1-7(2,3)8(4,5)6/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);(H,1,2,3)(H,4,5,6).
What are the key properties of CID 174613055?
CID 174613055 has a molecular weight of 469.47 g/mol, XLogP of -3.53, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174613055 is sourced from PubChem (CID 174613055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).