prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C17H24N2O4 — CID 101336346

IUPACprop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@H](C(=O)N[C@@H](CO)c1ccccc1)C(C)C
InChIInChI=1S/C17H24N2O4/c1-4-10-23-17(22)19-15(12(2)3)16(21)18-14(11-20)13-8-6-5-7-9-13/h4-9,12,14-15,20H,1,10-11H2,2-3H3,(H,18,21)(H,19,22)/t14-,15-/m0/s1
InChIKeyWINMNVWZUYYODG-GJZGRUSLSA-N
MW320.39 g/mol
LogP1.77
Rot. Bonds8

About prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 101336346) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID101336346
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nameprop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@H](C(=O)N[C@@H](CO)c1ccccc1)C(C)C
InChIInChI=1S/C17H24N2O4/c1-4-10-23-17(22)19-15(12(2)3)16(21)18-14(11-20)13-8-6-5-7-9-13/h4-9,12,14-15,20H,1,10-11H2,2-3H3,(H,18,21)(H,19,22)/t14-,15-/m0/s1
InChIKeyWINMNVWZUYYODG-GJZGRUSLSA-N
XLogP1.77
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101336347
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
2-amino-N-(2-hydroxy-1-phenylethyl)propanamide
CID 63183565
2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide
CID 114010258
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate
CID 24867814
N-[(1R)-2-hydroxy-1-phenylethyl]-2-methylpentanamide
CID 113258887
N-[(1R)-2-hydroxy-1-phenylethyl]pent-4-enamide
CID 67310926
2-hydroxyethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 107863811
2-ethoxy-N-(2-hydroxy-1-phenylethyl)propanamide
CID 139898378
(2R)-2-[(2,2-diphenylacetyl)amino]-N-[(2S)-1-hydroxypropan-2-yl]-3-methylbutanamide
CID 96564952

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 101336346) is prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C=CCOC(=O)N[C@H](C(=O)N[C@@H](CO)c1ccccc1)C(C)C.
What is the InChIKey of prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WINMNVWZUYYODG-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-10-23-17(22)19-15(12(2)3)16(21)18-14(11-20)13-8-6-5-7-9-13/h4-9,12,14-15,20H,1,10-11H2,2-3H3,(H,18,21)(H,19,22)/t14-,15-/m0/s1.
What are the key properties of prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 320.39 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 101336346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).