tert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate

C24H32N4O6 — CID 44612834

IUPACtert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate
SMILESCOc1ccc(OC[C@H](NC(=O)OC(C)(C)C)[C@H](OCc2ccccc2)[C@@H](CO)N=[N+]=[N-])cc1
InChIInChI=1S/C24H32N4O6/c1-24(2,3)34-23(30)26-21(16-32-19-12-10-18(31-4)11-13-19)22(20(14-29)27-28-25)33-15-17-8-6-5-7-9-17/h5-13,20-22,29H,14-16H2,1-4H3,(H,26,30)/t20-,21+,22-/m1/s1
InChIKeyJNWAFBBUNCWSQD-BHIFYINESA-N
MW472.54 g/mol
LogP4.22
Rot. Bonds12

About tert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate

tert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate (PubChem CID 44612834) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate
PubChem CID44612834
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Nametert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate
SMILESCOc1ccc(OC[C@H](NC(=O)OC(C)(C)C)[C@H](OCc2ccccc2)[C@@H](CO)N=[N+]=[N-])cc1
InChIInChI=1S/C24H32N4O6/c1-24(2,3)34-23(30)26-21(16-32-19-12-10-18(31-4)11-13-19)22(20(14-29)27-28-25)33-15-17-8-6-5-7-9-17/h5-13,20-22,29H,14-16H2,1-4H3,(H,26,30)/t20-,21+,22-/m1/s1
InChIKeyJNWAFBBUNCWSQD-BHIFYINESA-N
XLogP4.22
TPSA135.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
CID 102008940
tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 130647619
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
(Z,3S,4S)-2-hydroxy-4-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybut-1-ene-1-diazonium
CID 11811960
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
tert-butyl N-(4-azido-3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 59131603
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123538542
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
ethyl (2S,3S,4S)-2-azido-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 57433085

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate (CID 44612834) is tert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate is COc1ccc(OC[C@H](NC(=O)OC(C)(C)C)[C@H](OCc2ccccc2)[C@@H](CO)N=[N+]=[N-])cc1.
What is the InChIKey of tert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate?
The InChIKey is JNWAFBBUNCWSQD-BHIFYINESA-N. The full InChI is InChI=1S/C24H32N4O6/c1-24(2,3)34-23(30)26-21(16-32-19-12-10-18(31-4)11-13-19)22(20(14-29)27-28-25)33-15-17-8-6-5-7-9-17/h5-13,20-22,29H,14-16H2,1-4H3,(H,26,30)/t20-,21+,22-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate?
tert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate has a molecular weight of 472.54 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4R)-4-azido-5-hydroxy-1-(4-methoxyphenoxy)-3-phenylmethoxypentan-2-yl]carbamate is sourced from PubChem (CID 44612834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).