tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C22H35N3O4 — CID 167178809

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C22H35N3O4/c1-8-16-9-11-17(12-10-16)13-23-19(26)15(4)24-20(27)18(14(2)3)25-21(28)29-22(5,6)7/h9-12,14-15,18H,8,13H2,1-7H3,(H,23,26)(H,24,27)(H,25,28)/t15-,18-/m0/s1
InChIKeyLBTHMHIIJCOEBU-YJBOKZPZSA-N
MW405.54 g/mol
LogP2.92
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 167178809) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID167178809
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C22H35N3O4/c1-8-16-9-11-17(12-10-16)13-23-19(26)15(4)24-20(27)18(14(2)3)25-21(28)29-22(5,6)7/h9-12,14-15,18H,8,13H2,1-7H3,(H,23,26)(H,24,27)(H,25,28)/t15-,18-/m0/s1
InChIKeyLBTHMHIIJCOEBU-YJBOKZPZSA-N
XLogP2.92
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54757476
tert-butyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 14774475
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-tert-butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041174
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040319
tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164512763
tert-butyl N-[2-[[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 5022023
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylhydrazinyl)propan-2-yl]amino]butan-2-yl]carbamate
CID 11047099
tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
CID 167024032
tert-butyl N-[2-[[1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 176555922
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11991854
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 167178809) is tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LBTHMHIIJCOEBU-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-8-16-9-11-17(12-10-16)13-23-19(26)15(4)24-20(27)18(14(2)3)25-21(28)29-22(5,6)7/h9-12,14-15,18H,8,13H2,1-7H3,(H,23,26)(H,24,27)(H,25,28)/t15-,18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 405.54 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 167178809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).