tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate

C19H22BrClN2O3S — CID 91045589

IUPACtert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cc(Br)cs1
InChIInChI=1S/C19H22BrClN2O3S/c1-19(2,3)26-18(25)22-10-15(8-12-4-6-14(21)7-5-12)23-17(24)16-9-13(20)11-27-16/h4-7,9,11,15H,8,10H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyITCBBIWIIABVMZ-HNNXBMFYSA-N
MW473.82 g/mol
LogP5.03
Rot. Bonds6

About tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate

tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate (PubChem CID 91045589) has the molecular formula C19H22BrClN2O3S and a molecular weight of 473.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate
PubChem CID91045589
Molecular FormulaC19H22BrClN2O3S
Molecular Weight473.82 g/mol
Exact Mass472.02
IUPAC Nametert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cc(Br)cs1
InChIInChI=1S/C19H22BrClN2O3S/c1-19(2,3)26-18(25)22-10-15(8-12-4-6-14(21)7-5-12)23-17(24)16-9-13(20)11-27-16/h4-7,9,11,15H,8,10H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyITCBBIWIIABVMZ-HNNXBMFYSA-N
XLogP5.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.82
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate with MolForge

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Related Compounds

methyl 2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 126652513
tert-butyl N-[(2R)-1-[4-[[4-[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate
CID 134879929
tert-butyl N-[2-[(5-fluorosulfanylthiophene-2-carbonyl)amino]-3-phenylpropyl]carbamate
CID 143499401
tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 169042746
tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
CID 91528949
tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate
CID 58172923
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
tert-butyl N-[(2S)-2-[[5-methyl-4-(3-methyltriazol-4-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
CID 90974513
tert-butyl N-[1-[(4-chlorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 20814870
tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate
CID 102730331
tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
CID 126652374
tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate (CID 91045589) is tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate is CC(C)(C)OC(=O)NC[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cc(Br)cs1.
What is the InChIKey of tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate?
The InChIKey is ITCBBIWIIABVMZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22BrClN2O3S/c1-19(2,3)26-18(25)22-10-15(8-12-4-6-14(21)7-5-12)23-17(24)16-9-13(20)11-27-16/h4-7,9,11,15H,8,10H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate?
tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate has a molecular weight of 473.82 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate is sourced from PubChem (CID 91045589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).