(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid

C17H26N2O8 — CID 90475602

IUPAC(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CCCCN[C@@H](CC(=O)O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H26N2O8/c1-17(2,3)26-15(24)6-4-5-9-18-11(10-14(22)23)16(25)27-19-12(20)7-8-13(19)21/h11,18H,4-10H2,1-3H3,(H,22,23)/t11-/m0/s1
InChIKeyODEZPASJCIIPLY-NSHDSACASA-N
MW386.40 g/mol
LogP0.54
Rot. Bonds10

About (3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid

(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid (PubChem CID 90475602) has the molecular formula C17H26N2O8 and a molecular weight of 386.40 g/mol. Its IUPAC name is (3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid
PubChem CID90475602
Molecular FormulaC17H26N2O8
Molecular Weight386.40 g/mol
Exact Mass386.17
IUPAC Name(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CCCCN[C@@H](CC(=O)O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H26N2O8/c1-17(2,3)26-15(24)6-4-5-9-18-11(10-14(22)23)16(25)27-19-12(20)7-8-13(19)21/h11,18H,4-10H2,1-3H3,(H,22,23)/t11-/m0/s1
InChIKeyODEZPASJCIIPLY-NSHDSACASA-N
XLogP0.54
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid
CID 155253256
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 59709136
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
(2,5-dioxopyrrolidin-1-yl) (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 98540767
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122683630
(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569
ditert-butyl (2R)-2-[[(3S)-7-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 154599884
(2,5-dioxopyrrolidin-1-yl) (2R)-3-[[(2R)-3-(2,5-dioxopyrrolidin-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 99647968
bis(2,5-dioxopyrrolidin-1-yl) 2-acetamidobutanedioate
CID 147117897
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid (CID 90475602) is (3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid is CC(C)(C)OC(=O)CCCCN[C@@H](CC(=O)O)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid?
The InChIKey is ODEZPASJCIIPLY-NSHDSACASA-N. The full InChI is InChI=1S/C17H26N2O8/c1-17(2,3)26-15(24)6-4-5-9-18-11(10-14(22)23)16(25)27-19-12(20)7-8-13(19)21/h11,18H,4-10H2,1-3H3,(H,22,23)/t11-/m0/s1.
What are the key properties of (3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid?
(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid has a molecular weight of 386.40 g/mol, XLogP of 0.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 90475602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).