tert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate

C22H29N3O4 — CID 169083439

IUPACtert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(Oc2ccccc2)ccc1N
InChIInChI=1S/C22H29N3O4/c1-14(2)19(25-21(27)29-22(3,4)5)20(26)24-18-13-16(11-12-17(18)23)28-15-9-7-6-8-10-15/h6-14,19H,23H2,1-5H3,(H,24,26)(H,25,27)/t19-/m0/s1
InChIKeyBTHAIORZJPOWGI-IBGZPJMESA-N
MW399.49 g/mol
LogP4.55
Rot. Bonds6

About tert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 169083439) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID169083439
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nametert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(Oc2ccccc2)ccc1N
InChIInChI=1S/C22H29N3O4/c1-14(2)19(25-21(27)29-22(3,4)5)20(26)24-18-13-16(11-12-17(18)23)28-15-9-7-6-8-10-15/h6-14,19H,23H2,1-5H3,(H,24,26)(H,25,27)/t19-/m0/s1
InChIKeyBTHAIORZJPOWGI-IBGZPJMESA-N
XLogP4.55
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate
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tert-butyl N-[3-methyl-1-(2-morpholin-4-ylanilino)-1-oxobutan-2-yl]carbamate
CID 110425333
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56601828
tert-butyl N-[(2S)-3-methyl-1-[[(1R)-1-naphthalen-2-ylethyl]amino]-1-oxobutan-2-yl]carbamate
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tert-butyl N-[(2R)-1-[4-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139414113
tert-butyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(4-phenoxyphenyl)sulfonylamino]butan-2-yl]carbamate
CID 71574276
tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 102474491
tert-butyl N-[(2S)-1-[amino(benzoyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70354306
tert-butyl N-[(2S)-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]carbamate
CID 110677963

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 169083439) is tert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(Oc2ccccc2)ccc1N.
What is the InChIKey of tert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BTHAIORZJPOWGI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14(2)19(25-21(27)29-22(3,4)5)20(26)24-18-13-16(11-12-17(18)23)28-15-9-7-6-8-10-15/h6-14,19H,23H2,1-5H3,(H,24,26)(H,25,27)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 399.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 169083439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).