benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate

C26H34N2O5 — CID 126507683

IUPACbenzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)c1cccc(C[C@H](CO)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H34N2O5/c1-5-10-23(28-24(30)32-18-19-11-7-6-8-12-19)21-14-9-13-20(15-21)16-22(17-29)27-25(31)33-26(2,3)4/h5-9,11-15,22-23,29H,1,10,16-18H2,2-4H3,(H,27,31)(H,28,30)/t22-,23+/m1/s1
InChIKeyHXBNIWVSZFMMEJ-PKTZIBPZSA-N
MW454.57 g/mol
LogP4.66
Rot. Bonds10

About benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate

benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate (PubChem CID 126507683) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate
PubChem CID126507683
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Namebenzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)c1cccc(C[C@H](CO)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H34N2O5/c1-5-10-23(28-24(30)32-18-19-11-7-6-8-12-19)21-14-9-13-20(15-21)16-22(17-29)27-25(31)33-26(2,3)4/h5-9,11-15,22-23,29H,1,10,16-18H2,2-4H3,(H,27,31)(H,28,30)/t22-,23+/m1/s1
InChIKeyHXBNIWVSZFMMEJ-PKTZIBPZSA-N
XLogP4.66
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-3-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]phenyl]propanoate
CID 140891185
benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate
CID 11438457
benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate
CID 175272837
benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
CID 58748895
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
benzyl N-[(1S)-1-[3-(4-amino-3-methyl-4-oxobut-1-en-2-yl)phenyl]but-3-enyl]carbamate
CID 175075739
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
CID 11392783
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate (CID 126507683) is benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate is C=CC[C@H](NC(=O)OCc1ccccc1)c1cccc(C[C@H](CO)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate?
The InChIKey is HXBNIWVSZFMMEJ-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-5-10-23(28-24(30)32-18-19-11-7-6-8-12-19)21-14-9-13-20(15-21)16-22(17-29)27-25(31)33-26(2,3)4/h5-9,11-15,22-23,29H,1,10,16-18H2,2-4H3,(H,27,31)(H,28,30)/t22-,23+/m1/s1.
What are the key properties of benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate?
benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate has a molecular weight of 454.57 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 126507683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).