2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid

C16H27N3O7S — CID 165014456

IUPAC2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid
SMILESCCN(CC)C(=O)SCC(CC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C16H27N3O7S/c1-3-19(4-2)16(26)27-9-10(14(23)18-8-13(21)22)7-11(20)5-6-12(17)15(24)25/h10,12H,3-9,17H2,1-2H3,(H,18,23)(H,21,22)(H,24,25)
InChIKeyKEZOZTVHLFQGGZ-UHFFFAOYSA-N
MW405.47 g/mol
LogP0.15
Rot. Bonds13

About 2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid

2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid (PubChem CID 165014456) has the molecular formula C16H27N3O7S and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid.

Molecular Properties

Compound Name2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid
PubChem CID165014456
Molecular FormulaC16H27N3O7S
Molecular Weight405.47 g/mol
Exact Mass405.16
IUPAC Name2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid
SMILESCCN(CC)C(=O)SCC(CC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C16H27N3O7S/c1-3-19(4-2)16(26)27-9-10(14(23)18-8-13(21)22)7-11(20)5-6-12(17)15(24)25/h10,12H,3-9,17H2,1-2H3,(H,18,23)(H,21,22)(H,24,25)
InChIKeyKEZOZTVHLFQGGZ-UHFFFAOYSA-N
XLogP0.15
TPSA167.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen
CID 159121151
2-amino-5-[[1-(carboxymethylamino)-3-[hydroxy(propyl)carbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 54095061
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
2-amino-5-[[3-[2-[bis(diethylamino)phosphoryloxy]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10053059
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 14368898
(2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 89187150
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 88937937
CID 172734642
CID 172734642
(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 25099093
(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2R)-3-benzoylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145405368

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid?
The IUPAC name of 2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid (CID 165014456) is 2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid.
What is the SMILES notation for 2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid?
The canonical SMILES for 2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid is CCN(CC)C(=O)SCC(CC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid?
The InChIKey is KEZOZTVHLFQGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O7S/c1-3-19(4-2)16(26)27-9-10(14(23)18-8-13(21)22)7-11(20)5-6-12(17)15(24)25/h10,12H,3-9,17H2,1-2H3,(H,18,23)(H,21,22)(H,24,25).
What are the key properties of 2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid?
2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid has a molecular weight of 405.47 g/mol, XLogP of 0.15, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid is sourced from PubChem (CID 165014456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).