tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate

C21H31ClN2O4 — CID 169180845

IUPACtert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)cc1C(=O)C(C)C
InChIInChI=1S/C21H31ClN2O4/c1-8-13(4)17(24-20(27)28-21(5,6)7)19(26)23-16-10-9-14(22)11-15(16)18(25)12(2)3/h9-13,17H,8H2,1-7H3,(H,23,26)(H,24,27)/t13-,17-/m0/s1
InChIKeyVQKLVWJACOERON-GUYCJALGSA-N
MW410.94 g/mol
LogP5.06
Rot. Bonds7

About tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 169180845) has the molecular formula C21H31ClN2O4 and a molecular weight of 410.94 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID169180845
Molecular FormulaC21H31ClN2O4
Molecular Weight410.94 g/mol
Exact Mass410.20
IUPAC Nametert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)cc1C(=O)C(C)C
InChIInChI=1S/C21H31ClN2O4/c1-8-13(4)17(24-20(27)28-21(5,6)7)19(26)23-16-10-9-14(22)11-15(16)18(25)12(2)3/h9-13,17H,8H2,1-7H3,(H,23,26)(H,24,27)/t13-,17-/m0/s1
InChIKeyVQKLVWJACOERON-GUYCJALGSA-N
XLogP5.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.94
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S,3S)-1-[4-fluoro-2-(hydroxymethyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate
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tert-butyl N-[(3S)-1-(2-acetylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 167063153
tert-butyl N-[(2R)-1-[4-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139414113
tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
CID 139414140
benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611337
tert-butyl N-[1-[2-(2,5-dichlorophenyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 142632404
tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 124550743
tert-butyl N-[(2S)-3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopentan-2-yl]carbamate
CID 110677923
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
tert-butyl N-[3-methyl-1-(2-morpholin-4-ylanilino)-1-oxopentan-2-yl]carbamate
CID 76787165
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
CID 61158389

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 169180845) is tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)cc1C(=O)C(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is VQKLVWJACOERON-GUYCJALGSA-N. The full InChI is InChI=1S/C21H31ClN2O4/c1-8-13(4)17(24-20(27)28-21(5,6)7)19(26)23-16-10-9-14(22)11-15(16)18(25)12(2)3/h9-13,17H,8H2,1-7H3,(H,23,26)(H,24,27)/t13-,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 410.94 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 169180845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).