N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide

C13H17NO3 — CID 101364759

IUPACN-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N[C@@H](CO)[C@@H](O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(2)13(17)14-11(8-15)12(16)10-6-4-3-5-7-10/h3-7,11-12,15-16H,1,8H2,2H3,(H,14,17)/t11-,12-/m0/s1
InChIKeyQEKFGAGVMBCKIS-RYUDHWBXSA-N
MW235.28 g/mol
LogP0.77
Rot. Bonds5

About N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide

N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide (PubChem CID 101364759) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide
PubChem CID101364759
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N[C@@H](CO)[C@@H](O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(2)13(17)14-11(8-15)12(16)10-6-4-3-5-7-10/h3-7,11-12,15-16H,1,8H2,2H3,(H,14,17)/t11-,12-/m0/s1
InChIKeyQEKFGAGVMBCKIS-RYUDHWBXSA-N
XLogP0.77
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide
CID 11735943
2,2-dichloro-N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide;hydrochloride
CID 172835008
(2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid
CID 22846521
N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]formamide
CID 13382276
N-(1,3-dihydroxy-1-phenylpropan-2-yl)formamide
CID 13382275
2-(2-methylprop-2-enoylamino)-2-phenylethanesulfonic acid
CID 19065609
N-(1,2-dihydroxyethyl)-2-methylprop-2-enamide
CID 88801162
2-(3-methylbutan-2-ylamino)-1-phenylpropane-1,3-diol
CID 23274552
N-[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)amino]phenyl]propan-2-yl]acetamide
CID 163165268
4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide
CID 163165267
benzyl N-[(2S)-1-[[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15514013
N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411973

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide?
The IUPAC name of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide (CID 101364759) is N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide?
The canonical SMILES for N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide is C=C(C)C(=O)N[C@@H](CO)[C@@H](O)c1ccccc1.
What is the InChIKey of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide?
The InChIKey is QEKFGAGVMBCKIS-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)13(17)14-11(8-15)12(16)10-6-4-3-5-7-10/h3-7,11-12,15-16H,1,8H2,2H3,(H,14,17)/t11-,12-/m0/s1.
What are the key properties of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide?
N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide has a molecular weight of 235.28 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 101364759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).