tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate

C16H21BrClN3O4 — CID 155189410

IUPACtert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)Nc1cc(Cl)cc(Br)c1
InChIInChI=1S/C16H21BrClN3O4/c1-16(2,3)25-15(24)21-12(4-5-13(19)22)14(23)20-11-7-9(17)6-10(18)8-11/h6-8,12H,4-5H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)/t12-/m0/s1
InChIKeyMRAWFHWZCPWJEX-LBPRGKRZSA-N
MW434.72 g/mol
LogP3.20
Rot. Bonds6

About tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate (PubChem CID 155189410) has the molecular formula C16H21BrClN3O4 and a molecular weight of 434.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate
PubChem CID155189410
Molecular FormulaC16H21BrClN3O4
Molecular Weight434.72 g/mol
Exact Mass433.04
IUPAC Nametert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)Nc1cc(Cl)cc(Br)c1
InChIInChI=1S/C16H21BrClN3O4/c1-16(2,3)25-15(24)21-12(4-5-13(19)22)14(23)20-11-7-9(17)6-10(18)8-11/h6-8,12H,4-5H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)/t12-/m0/s1
InChIKeyMRAWFHWZCPWJEX-LBPRGKRZSA-N
XLogP3.20
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.72
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid
CID 155188557
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate
CID 155189035
tert-butyl N-[(2S)-5-amino-1-[(5-methyl-2-pyridinyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 166179112
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
[(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11027506
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate
CID 155189176
tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 70444747
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
tert-butyl N-[5-amino-1-[[4-[(4-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 11562318

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate (CID 155189410) is tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)Nc1cc(Cl)cc(Br)c1.
What is the InChIKey of tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is MRAWFHWZCPWJEX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21BrClN3O4/c1-16(2,3)25-15(24)21-12(4-5-13(19)22)14(23)20-11-7-9(17)6-10(18)8-11/h6-8,12H,4-5H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 434.72 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 155189410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).