tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate

C22H27BrN2O3 — CID 155017707

IUPACtert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1Br)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H27BrN2O3/c1-15(16-10-6-5-7-11-16)24-20(26)19(25-21(27)28-22(2,3)4)14-17-12-8-9-13-18(17)23/h5-13,15,19H,14H2,1-4H3,(H,24,26)(H,25,27)/t15-,19-/m0/s1
InChIKeyADHAZRJZFUDFRW-KXBFYZLASA-N
MW447.37 g/mol
LogP4.76
Rot. Bonds6

About tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate (PubChem CID 155017707) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
PubChem CID155017707
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Nametert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1Br)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H27BrN2O3/c1-15(16-10-6-5-7-11-16)24-20(26)19(25-21(27)28-22(2,3)4)14-17-12-8-9-13-18(17)23/h5-13,15,19H,14H2,1-4H3,(H,24,26)(H,25,27)/t15-,19-/m0/s1
InChIKeyADHAZRJZFUDFRW-KXBFYZLASA-N
XLogP4.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
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tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
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2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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(2S,3S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 95476727
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
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tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate (CID 155017707) is tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate is C[C@H](NC(=O)[C@H](Cc1ccccc1Br)NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
The InChIKey is ADHAZRJZFUDFRW-KXBFYZLASA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-15(16-10-6-5-7-11-16)24-20(26)19(25-21(27)28-22(2,3)4)14-17-12-8-9-13-18(17)23/h5-13,15,19H,14H2,1-4H3,(H,24,26)(H,25,27)/t15-,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate has a molecular weight of 447.37 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 155017707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).