(2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid

C21H35N3O7 — CID 10321083

IUPAC(2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid
SMILESCCCCCCCCCCCC(=O)NC(N[C@@H](C)C(=O)O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H35N3O7/c1-3-4-5-6-7-8-9-10-11-12-16(25)23-19(22-15(2)20(28)29)21(30)31-24-17(26)13-14-18(24)27/h15,19,22H,3-14H2,1-2H3,(H,23,25)(H,28,29)/t15-,19?/m0/s1
InChIKeyPQNZWQJSAIWINH-FUKCDUGKSA-N
MW441.53 g/mol
LogP2.02
Rot. Bonds16

About (2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid

(2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid (PubChem CID 10321083) has the molecular formula C21H35N3O7 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid
PubChem CID10321083
Molecular FormulaC21H35N3O7
Molecular Weight441.53 g/mol
Exact Mass441.25
IUPAC Name(2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid
SMILESCCCCCCCCCCCC(=O)NC(N[C@@H](C)C(=O)O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H35N3O7/c1-3-4-5-6-7-8-9-10-11-12-16(25)23-19(22-15(2)20(28)29)21(30)31-24-17(26)13-14-18(24)27/h15,19,22H,3-14H2,1-2H3,(H,23,25)(H,28,29)/t15-,19?/m0/s1
InChIKeyPQNZWQJSAIWINH-FUKCDUGKSA-N
XLogP2.02
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid
CID 170653243
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 174768500
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 129055813
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(octanoylamino)pentanedioate
CID 87094380
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(hexadecanoylamino)pentanedioate
CID 87093561
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 2-(aminomethyl)-3-oxotetradecanoate
CID 154312556
2-(hexanoylamino)propanoic acid
CID 2828500
(2,5-dioxopyrrolidin-1-yl) 3-oxohexadecanoate
CID 112758569
(2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate
CID 87093708
(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
CID 175137846

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid (CID 10321083) is (2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid is CCCCCCCCCCCC(=O)NC(N[C@@H](C)C(=O)O)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is PQNZWQJSAIWINH-FUKCDUGKSA-N. The full InChI is InChI=1S/C21H35N3O7/c1-3-4-5-6-7-8-9-10-11-12-16(25)23-19(22-15(2)20(28)29)21(30)31-24-17(26)13-14-18(24)27/h15,19,22H,3-14H2,1-2H3,(H,23,25)(H,28,29)/t15-,19?/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid?
(2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 441.53 g/mol, XLogP of 2.02, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-1-(dodecanoylamino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 10321083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).