benzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C21H23N5O5 — CID 71395445

IUPACbenzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N=[N+]=[N-]
InChIInChI=1S/C21H23N5O5/c1-21(2,24-20(30)31-13-15-6-4-3-5-7-15)19(29)23-17(18(28)25-26-22)12-14-8-10-16(27)11-9-14/h3-11,17,27H,12-13H2,1-2H3,(H,23,29)(H,24,30)/t17-/m0/s1
InChIKeyQXDXCUHCNMCWPD-KRWDZBQOSA-N
MW425.45 g/mol
LogP2.96
Rot. Bonds8

About benzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 71395445) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is benzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID71395445
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Namebenzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N=[N+]=[N-]
InChIInChI=1S/C21H23N5O5/c1-21(2,24-20(30)31-13-15-6-4-3-5-7-15)19(29)23-17(18(28)25-26-22)12-14-8-10-16(27)11-9-14/h3-11,17,27H,12-13H2,1-2H3,(H,23,29)(H,24,30)/t17-/m0/s1
InChIKeyQXDXCUHCNMCWPD-KRWDZBQOSA-N
XLogP2.96
TPSA153.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate
CID 135023789
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21222063
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 22903329
methyl 2-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoate
CID 102079912
tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71325571
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid
CID 135300649
(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 71395445) is benzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N=[N+]=[N-].
What is the InChIKey of benzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is QXDXCUHCNMCWPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-21(2,24-20(30)31-13-15-6-4-3-5-7-15)19(29)23-17(18(28)25-26-22)12-14-8-10-16(27)11-9-14/h3-11,17,27H,12-13H2,1-2H3,(H,23,29)(H,24,30)/t17-/m0/s1.
What are the key properties of benzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
benzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 425.45 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71395445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).