2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

C16H30N4O6S — CID 156632030

IUPAC2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
SMILESCCCN(CCC)OC(=O)C(N)CCC(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C16H30N4O6S/c1-3-7-20(8-4-2)26-16(25)11(17)5-6-13(21)19-12(10-27)15(24)18-9-14(22)23/h11-12,27H,3-10,17H2,1-2H3,(H,18,24)(H,19,21)(H,22,23)
InChIKeyBLLYNUAOQAAVHP-UHFFFAOYSA-N
MW406.51 g/mol
LogP-0.71
Rot. Bonds14

About 2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid

2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 156632030) has the molecular formula C16H30N4O6S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
PubChem CID156632030
Molecular FormulaC16H30N4O6S
Molecular Weight406.51 g/mol
Exact Mass406.19
IUPAC Name2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
SMILESCCCN(CCC)OC(=O)C(N)CCC(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C16H30N4O6S/c1-3-7-20(8-4-2)26-16(25)11(17)5-6-13(21)19-12(10-27)15(24)18-9-14(22)23/h11-12,27H,3-10,17H2,1-2H3,(H,18,24)(H,19,21)(H,22,23)
InChIKeyBLLYNUAOQAAVHP-UHFFFAOYSA-N
XLogP-0.71
TPSA151.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 5-0.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic 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

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
(2S)-2-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-[[(2R)-2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 154704411
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
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
CID 172752058
2-[[2-[(4-amino-5-ethenoxy-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 141422233
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (CID 156632030) is 2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is CCCN(CCC)OC(=O)C(N)CCC(=O)NC(CS)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
The InChIKey is BLLYNUAOQAAVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6S/c1-3-7-20(8-4-2)26-16(25)11(17)5-6-13(21)19-12(10-27)15(24)18-9-14(22)23/h11-12,27H,3-10,17H2,1-2H3,(H,18,24)(H,19,21)(H,22,23).
What are the key properties of 2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 406.51 g/mol, XLogP of -0.71, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-5-(dipropylamino)oxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 156632030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).