tert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate

C26H34N2O3 — CID 144774079

IUPACtert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate
SMILESCc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)NCC2CCCc3ccccc32)cc1
InChIInChI=1S/C26H34N2O3/c1-18-12-14-19(15-13-18)16-23(28-25(30)31-26(2,3)4)24(29)27-17-21-10-7-9-20-8-5-6-11-22(20)21/h5-6,8,11-15,21,23H,7,9-10,16-17H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyGARZXJDVIQHAFP-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.67
Rot. Bonds6

About tert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate

tert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate (PubChem CID 144774079) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is tert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate
PubChem CID144774079
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Nametert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate
SMILESCc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)NCC2CCCc3ccccc32)cc1
InChIInChI=1S/C26H34N2O3/c1-18-12-14-19(15-13-18)16-23(28-25(30)31-26(2,3)4)24(29)27-17-21-10-7-9-20-8-5-6-11-22(20)21/h5-6,8,11-15,21,23H,7,9-10,16-17H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyGARZXJDVIQHAFP-UHFFFAOYSA-N
XLogP4.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate with MolForge

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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 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]piperidine-1-carboxylate
CID 23625015
tert-butyl N-[1-[[3-(4-aminophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 123640142
tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 11494632
tert-butyl N-[(2R)-3-methyl-1-[[3-(4-nitrophenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]amino]-1-oxo-3-sulfanylbutan-2-yl]carbamate
CID 129082759
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
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
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate (CID 144774079) is tert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate is Cc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)NCC2CCCc3ccccc32)cc1.
What is the InChIKey of tert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate?
The InChIKey is GARZXJDVIQHAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-18-12-14-19(15-13-18)16-23(28-25(30)31-26(2,3)4)24(29)27-17-21-10-7-9-20-8-5-6-11-22(20)21/h5-6,8,11-15,21,23H,7,9-10,16-17H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate?
tert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate has a molecular weight of 422.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-methylphenyl)-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propan-2-yl]carbamate is sourced from PubChem (CID 144774079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).