tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C23H31N3O3 — CID 55543510

IUPACtert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(CCNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H31N3O3/c1-23(2,3)29-22(28)25-20(17-18-11-7-5-8-12-18)21(27)24-15-16-26(4)19-13-9-6-10-14-19/h5-14,20H,15-17H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyYDGPXKGMZBFARB-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.38
Rot. Bonds8

About tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 55543510) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID55543510
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nametert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(CCNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H31N3O3/c1-23(2,3)29-22(28)25-20(17-18-11-7-5-8-12-18)21(27)24-15-16-26(4)19-13-9-6-10-14-19/h5-14,20H,15-17H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyYDGPXKGMZBFARB-UHFFFAOYSA-N
XLogP3.38
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
tert-butyl N-[1-(2,2-dimethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86207838
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 55543510) is tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CN(CCNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is YDGPXKGMZBFARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-23(2,3)29-22(28)25-20(17-18-11-7-5-8-12-18)21(27)24-15-16-26(4)19-13-9-6-10-14-19/h5-14,20H,15-17H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 397.52 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 55543510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).