ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate

C18H26N2O5 — CID 99787386

IUPACethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C18H26N2O5/c1-7-24-16(22)14(20-17(23)25-18(4,5)6)15(21)19-13-10-11(2)8-9-12(13)3/h8-10,14H,7H2,1-6H3,(H,19,21)(H,20,23)/t14-/m0/s1
InChIKeyDBEIDCBBDVWAPO-AWEZNQCLSA-N
MW350.42 g/mol
LogP2.70
Rot. Bonds5

About ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate

ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate (PubChem CID 99787386) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
PubChem CID99787386
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nameethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C18H26N2O5/c1-7-24-16(22)14(20-17(23)25-18(4,5)6)15(21)19-13-10-11(2)8-9-12(13)3/h8-10,14H,7H2,1-6H3,(H,19,21)(H,20,23)/t14-/m0/s1
InChIKeyDBEIDCBBDVWAPO-AWEZNQCLSA-N
XLogP2.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 86801205
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
(3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 126510981
tert-butyl N-(5-ethoxy-2-methylphenyl)carbamate
CID 69096726
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734357
tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate
CID 107441111
(2S)-2-amino-N-(2,5-dimethylphenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119669266
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383782
tert-butyl N-[1-(2,5-dimethylanilino)-3-[1-[(2-methylpropan-2-yl)oxymethyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamate
CID 146784161
(2S)-2-amino-N-(2,5-dimethylphenyl)hexanamide
CID 103830807
tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 51938329

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
The IUPAC name of ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate (CID 99787386) is ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
The canonical SMILES for ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate is CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(C)ccc1C.
What is the InChIKey of ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
The InChIKey is DBEIDCBBDVWAPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-7-24-16(22)14(20-17(23)25-18(4,5)6)15(21)19-13-10-11(2)8-9-12(13)3/h8-10,14H,7H2,1-6H3,(H,19,21)(H,20,23)/t14-/m0/s1.
What are the key properties of ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate?
ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate has a molecular weight of 350.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(2,5-dimethylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate is sourced from PubChem (CID 99787386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).