ethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate

C16H26N4O6 — CID 59902374

IUPACethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate
SMILESCCOC(=O)C[C@@H](C(=O)NC)N(C)C(=O)C(C)N1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C16H26N4O6/c1-7-26-11(21)8-10(12(22)17-5)19(6)13(23)9(2)20-14(24)16(3,4)18-15(20)25/h9-10H,7-8H2,1-6H3,(H,17,22)(H,18,25)/t9?,10-/m0/s1
InChIKeyXJYNYKHJUDOLQW-AXDSSHIGSA-N
MW370.41 g/mol
LogP-0.77
Rot. Bonds7

About ethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate

ethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate (PubChem CID 59902374) has the molecular formula C16H26N4O6 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate
PubChem CID59902374
Molecular FormulaC16H26N4O6
Molecular Weight370.41 g/mol
Exact Mass370.19
IUPAC Nameethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate
SMILESCCOC(=O)C[C@@H](C(=O)NC)N(C)C(=O)C(C)N1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C16H26N4O6/c1-7-26-11(21)8-10(12(22)17-5)19(6)13(23)9(2)20-14(24)16(3,4)18-15(20)25/h9-10H,7-8H2,1-6H3,(H,17,22)(H,18,25)/t9?,10-/m0/s1
InChIKeyXJYNYKHJUDOLQW-AXDSSHIGSA-N
XLogP-0.77
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl (2,5-dioxoimidazolidin-4-yl)acetate
CID 5296047
Methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 43215732
2-(1,3-DI-Tert-butyl-2,5-dioxo-imidazolidin-4-YL)-3,3,3-trifluoro-propionic acid ethyl ester
CID 11314570
Methyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate
CID 10449269
Methyl 4-(ethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate
CID 134915448
alpha,1-Diethyl-2,5-dioxo-4-methyl-4-imidazolidineacetic acid ethyl ester
CID 20833911
2,5-Dioxo-alpha-ethyl-4-methyl-1-propyl-4-imidazolidineacetic acid ethyl ester
CID 20833915
2,5-Dioxo-alpha-ethyl-4-methyl-1,4-imidazolidinediacetic acid ethyl ester
CID 24839037
ethyl (2R)-2-[(4S)-1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl]-3,3,3-trifluoropropanoate
CID 29925649
Ethyl 2-(1,3-ditert-butyl-2,5-dioxoimidazolidin-4-yl)-3,3,3-trifluoropropanoate
CID 45357880
Pentan-2-yl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate
CID 162594511
Ethyl 2-(3-acetyl-4-methyl-2,5-dioxoimidazolidin-4-yl)acetate
CID 290334

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate?
The IUPAC name of ethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate (CID 59902374) is ethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for ethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate?
The canonical SMILES for ethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate is CCOC(=O)C[C@@H](C(=O)NC)N(C)C(=O)C(C)N1C(=O)NC(C)(C)C1=O.
What is the InChIKey of ethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate?
The InChIKey is XJYNYKHJUDOLQW-AXDSSHIGSA-N. The full InChI is InChI=1S/C16H26N4O6/c1-7-26-11(21)8-10(12(22)17-5)19(6)13(23)9(2)20-14(24)16(3,4)18-15(20)25/h9-10H,7-8H2,1-6H3,(H,17,22)(H,18,25)/t9?,10-/m0/s1.
What are the key properties of ethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate?
ethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate has a molecular weight of 370.41 g/mol, XLogP of -0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl-methylamino]-4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 59902374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).