2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid

C17H27N3O10S — CID 101108077

IUPAC2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid
SMILESCCCOC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O)NC(=O)CCC(N)C(=O)O
InChIInChI=1S/C17H27N3O10S/c1-2-5-30-14(24)7-19-15(25)10(8-31-11(17(28)29)6-13(22)23)20-12(21)4-3-9(18)16(26)27/h9-11H,2-8,18H2,1H3,(H,19,25)(H,20,21)(H,22,23)(H,26,27)(H,28,29)
InChIKeyUHMRKORUSNPRIR-UHFFFAOYSA-N
MW465.48 g/mol
LogP-1.61
Rot. Bonds16

About 2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid

2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid (PubChem CID 101108077) has the molecular formula C17H27N3O10S and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid.

Molecular Properties

Compound Name2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid
PubChem CID101108077
Molecular FormulaC17H27N3O10S
Molecular Weight465.48 g/mol
Exact Mass465.14
IUPAC Name2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid
SMILESCCCOC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O)NC(=O)CCC(N)C(=O)O
InChIInChI=1S/C17H27N3O10S/c1-2-5-30-14(24)7-19-15(25)10(8-31-11(17(28)29)6-13(22)23)20-12(21)4-3-9(18)16(26)27/h9-11H,2-8,18H2,1H3,(H,19,25)(H,20,21)(H,22,23)(H,26,27)(H,28,29)
InChIKeyUHMRKORUSNPRIR-UHFFFAOYSA-N
XLogP-1.61
TPSA222.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 5-1.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid with MolForge

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Related Compounds

2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid
CID 85154931
S-(alpha,beta-dicarboxyethyl)glutathione calcium
CID 86746843
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10005327
2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid
CID 56996406
(2S)-2-amino-5-[[(2R)-3-(1-amino-3-hydroxy-1-oxopropan-2-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 165363341
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1-hydroxypropan-2-ylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 71749314
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-[[1-(carboxymethylamino)-3-(3-ethoxy-3-oxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57279325
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-hexadecanoylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 88937937
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 88845059
(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
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid?
The IUPAC name of 2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid (CID 101108077) is 2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid.
What is the SMILES notation for 2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid?
The canonical SMILES for 2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid is CCCOC(=O)CNC(=O)C(CSC(CC(=O)O)C(=O)O)NC(=O)CCC(N)C(=O)O.
What is the InChIKey of 2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid?
The InChIKey is UHMRKORUSNPRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O10S/c1-2-5-30-14(24)7-19-15(25)10(8-31-11(17(28)29)6-13(22)23)20-12(21)4-3-9(18)16(26)27/h9-11H,2-8,18H2,1H3,(H,19,25)(H,20,21)(H,22,23)(H,26,27)(H,28,29).
What are the key properties of 2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid?
2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid has a molecular weight of 465.48 g/mol, XLogP of -1.61, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-amino-4-carboxybutanoyl)amino]-3-oxo-3-[(2-oxo-2-propoxyethyl)amino]propyl]sulfanylbutanedioic acid is sourced from PubChem (CID 101108077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).