4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid

C16H27N3O6S — CID 166804908

IUPAC4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid
SMILESCCC(CC)SC(CC(=O)O)C(=O)NCCC(=O)NCC(=O)NCC=O
InChIInChI=1S/C16H27N3O6S/c1-3-11(4-2)26-12(9-15(23)24)16(25)18-6-5-13(21)19-10-14(22)17-7-8-20/h8,11-12H,3-7,9-10H2,1-2H3,(H,17,22)(H,18,25)(H,19,21)(H,23,24)
InChIKeyPQVYGYVEYYWQCS-UHFFFAOYSA-N
MW389.47 g/mol
LogP-0.31
Rot. Bonds14

About 4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid

4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid (PubChem CID 166804908) has the molecular formula C16H27N3O6S and a molecular weight of 389.47 g/mol. Its IUPAC name is 4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid
PubChem CID166804908
Molecular FormulaC16H27N3O6S
Molecular Weight389.47 g/mol
Exact Mass389.16
IUPAC Name4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid
SMILESCCC(CC)SC(CC(=O)O)C(=O)NCCC(=O)NCC(=O)NCC=O
InChIInChI=1S/C16H27N3O6S/c1-3-11(4-2)26-12(9-15(23)24)16(25)18-6-5-13(21)19-10-14(22)17-7-8-20/h8,11-12H,3-7,9-10H2,1-2H3,(H,17,22)(H,18,25)(H,19,21)(H,23,24)
InChIKeyPQVYGYVEYYWQCS-UHFFFAOYSA-N
XLogP-0.31
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[(2-chloroacetyl)amino]-N-(2-oxoethyl)acetamide
CID 173312497
4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 54900854
2-amino-N-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]acetamide
CID 122707091
N-ethyl-N'-(2-oxoethyl)pentanediamide
CID 138599289
3-[[2-[[2-[[2-[[2-[[2-[[2-[[3-(ethylamino)-3-oxopropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 175713469
3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 64896520
2-[[2-(pentanoylamino)acetyl]amino]acetic acid
CID 43387772
N-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]butanamide;hydrochloride
CID 119508003
4-amino-N-(2-oxoethyl)pentanamide
CID 143686044
2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid
CID 43387642
2-[2-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid
CID 89108194
4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid
CID 91434788

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid?
The IUPAC name of 4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid (CID 166804908) is 4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid.
What is the SMILES notation for 4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid?
The canonical SMILES for 4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid is CCC(CC)SC(CC(=O)O)C(=O)NCCC(=O)NCC(=O)NCC=O.
What is the InChIKey of 4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid?
The InChIKey is PQVYGYVEYYWQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O6S/c1-3-11(4-2)26-12(9-15(23)24)16(25)18-6-5-13(21)19-10-14(22)17-7-8-20/h8,11-12H,3-7,9-10H2,1-2H3,(H,17,22)(H,18,25)(H,19,21)(H,23,24).
What are the key properties of 4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid?
4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid has a molecular weight of 389.47 g/mol, XLogP of -0.31, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]propyl]amino]-3-pentan-3-ylsulfanylbutanoic acid is sourced from PubChem (CID 166804908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).