tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

C20H30N2O7 — CID 69075780

IUPACtert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)OC
InChIInChI=1S/C20H30N2O7/c1-20(2,3)29-16(23)11-15(18(24)21-12-17(26-4)27-5)22-19(25)28-13-14-9-7-6-8-10-14/h6-10,15,17H,11-13H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyMSTCUGYEBCFUPL-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.75
Rot. Bonds10

About tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 69075780) has the molecular formula C20H30N2O7 and a molecular weight of 410.47 g/mol. Its IUPAC name is tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID69075780
Molecular FormulaC20H30N2O7
Molecular Weight410.47 g/mol
Exact Mass410.21
IUPAC Nametert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)OC
InChIInChI=1S/C20H30N2O7/c1-20(2,3)29-16(23)11-15(18(24)21-12-17(26-4)27-5)22-19(25)28-13-14-9-7-6-8-10-14/h6-10,15,17H,11-13H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyMSTCUGYEBCFUPL-UHFFFAOYSA-N
XLogP1.75
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 69075784
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
tert-butyl N-[1-(2,2-dimethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86207838
methyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 129175426
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate
CID 175080930
tert-butyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
CID 90850485
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
benzyl N-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamate
CID 71436679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (CID 69075780) is tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is COC(CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)OC.
What is the InChIKey of tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is MSTCUGYEBCFUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O7/c1-20(2,3)29-16(23)11-15(18(24)21-12-17(26-4)27-5)22-19(25)28-13-14-9-7-6-8-10-14/h6-10,15,17H,11-13H2,1-5H3,(H,21,24)(H,22,25).
What are the key properties of tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 410.47 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 69075780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).