tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate

C19H29BrN2O4 — CID 155189576

IUPACtert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate
SMILESCNC(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccc(Br)cc1
InChIInChI=1S/C19H29BrN2O4/c1-13(25-12-14-6-8-15(20)9-7-14)16(10-11-17(23)21-5)22-18(24)26-19(2,3)4/h6-9,13,16H,10-12H2,1-5H3,(H,21,23)(H,22,24)/t13-,16+/m1/s1
InChIKeyTVURJXFMHGFTMJ-CJNGLKHVSA-N
MW429.36 g/mol
LogP3.77
Rot. Bonds8

About tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate

tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate (PubChem CID 155189576) has the molecular formula C19H29BrN2O4 and a molecular weight of 429.36 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate
PubChem CID155189576
Molecular FormulaC19H29BrN2O4
Molecular Weight429.36 g/mol
Exact Mass428.13
IUPAC Nametert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate
SMILESCNC(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccc(Br)cc1
InChIInChI=1S/C19H29BrN2O4/c1-13(25-12-14-6-8-15(20)9-7-14)16(10-11-17(23)21-5)22-18(24)26-19(2,3)4/h6-9,13,16H,10-12H2,1-5H3,(H,21,23)(H,22,24)/t13-,16+/m1/s1
InChIKeyTVURJXFMHGFTMJ-CJNGLKHVSA-N
XLogP3.77
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155170324
tert-butyl N-[(2R,3S)-6-amino-2-[(6-bromonaphthalen-2-yl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155188907
2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid
CID 155170267
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155188488
7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid
CID 155188553
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189412
2-[2-[2-[2-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]ethoxy]ethoxy]ethoxy]acetic acid
CID 155706965
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189480
tert-butyl N-[(2R,3S)-6-amino-6-oxo-2-[[4-[3-(2-oxopropoxy)propyl]phenyl]methoxy]hexan-3-yl]carbamate
CID 155189464
(E)-6-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hex-5-enoic acid
CID 155170174
methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate
CID 155189600
5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid
CID 155189661

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate (CID 155189576) is tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate is CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate?
The InChIKey is TVURJXFMHGFTMJ-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H29BrN2O4/c1-13(25-12-14-6-8-15(20)9-7-14)16(10-11-17(23)21-5)22-18(24)26-19(2,3)4/h6-9,13,16H,10-12H2,1-5H3,(H,21,23)(H,22,24)/t13-,16+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate?
tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate has a molecular weight of 429.36 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate is sourced from PubChem (CID 155189576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).