benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate

C25H21N3O4 — CID 59013250

IUPACbenzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate
SMILES[C-]#[N+]c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)c2nc3ccccc3o2)cc1
InChIInChI=1S/C25H21N3O4/c1-26-19-13-11-17(12-14-19)15-21(28-25(30)31-16-18-7-3-2-4-8-18)23(29)24-27-20-9-5-6-10-22(20)32-24/h2-14,21,23,29H,15-16H2,(H,28,30)/t21-,23?/m0/s1
InChIKeyOZKBBXFUMHKVFE-BBQAJUCSSA-N
MW427.46 g/mol
LogP4.95
Rot. Bonds7

About benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate

benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate (PubChem CID 59013250) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate
PubChem CID59013250
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Namebenzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate
SMILES[C-]#[N+]c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)c2nc3ccccc3o2)cc1
InChIInChI=1S/C25H21N3O4/c1-26-19-13-11-17(12-14-19)15-21(28-25(30)31-16-18-7-3-2-4-8-18)23(29)24-27-20-9-5-6-10-22(20)32-24/h2-14,21,23,29H,15-16H2,(H,28,30)/t21-,23?/m0/s1
InChIKeyOZKBBXFUMHKVFE-BBQAJUCSSA-N
XLogP4.95
TPSA88.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate
CID 59013295
benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate
CID 22961342
benzyl N-[(2S)-1-hydroxy-1-(4-methyl-1,3-benzoxazol-2-yl)propan-2-yl]carbamate
CID 10831008
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid
CID 22054113
benzyl N-[1-(4-oxo-3,1-benzoxazin-2-yl)-2-phenylethyl]carbamate
CID 100978788
3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid
CID 66853727
benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 139886115
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate
CID 58473861
benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18517739
benzyl N-[(1S,2R)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11077778

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate (CID 59013250) is benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate is [C-]#[N+]c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)c2nc3ccccc3o2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate?
The InChIKey is OZKBBXFUMHKVFE-BBQAJUCSSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-26-19-13-11-17(12-14-19)15-21(28-25(30)31-16-18-7-3-2-4-8-18)23(29)24-27-20-9-5-6-10-22(20)32-24/h2-14,21,23,29H,15-16H2,(H,28,30)/t21-,23?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate?
benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate has a molecular weight of 427.46 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 59013250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).