(2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide

C17H24N2O3 — CID 163193968

IUPAC(2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide
SMILESC[C@@H](CO)C(=O)NCCCCNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H24N2O3/c1-14(13-20)17(22)19-12-6-5-11-18-16(21)10-9-15-7-3-2-4-8-15/h2-4,7-10,14,20H,5-6,11-13H2,1H3,(H,18,21)(H,19,22)/b10-9+/t14-/m0/s1
InChIKeyYDWIIBRQNZACSH-HBWSCVEGSA-N
MW304.39 g/mol
LogP1.34
Rot. Bonds9

About (2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide

(2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide (PubChem CID 163193968) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide
PubChem CID163193968
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide
SMILESC[C@@H](CO)C(=O)NCCCCNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H24N2O3/c1-14(13-20)17(22)19-12-6-5-11-18-16(21)10-9-15-7-3-2-4-8-15/h2-4,7-10,14,20H,5-6,11-13H2,1H3,(H,18,21)(H,19,22)/b10-9+/t14-/m0/s1
InChIKeyYDWIIBRQNZACSH-HBWSCVEGSA-N
XLogP1.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide
CID 10358401
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
N-hydroxy-6-[[(Z)-3-phenylprop-2-enoyl]amino]hexanamide
CID 87214827
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
N-hydroxy-2-methyl-6-(5-phenylpenta-2,4-dienoylamino)hexanamide
CID 76543367
(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
N-[2-(methylamino)ethyl]-3-phenylprop-2-enamide
CID 76948085
N-(2-hydroxyethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110877634
N-[3-[[dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]silyl]oxy-dimethylsilyl]propyl]-3-phenylprop-2-enamide
CID 76676980
N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
(E)-N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide
CID 6434086

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide?
The IUPAC name of (2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide (CID 163193968) is (2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide.
What is the SMILES notation for (2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide?
The canonical SMILES for (2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide is C[C@@H](CO)C(=O)NCCCCNC(=O)/C=C/c1ccccc1.
What is the InChIKey of (2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide?
The InChIKey is YDWIIBRQNZACSH-HBWSCVEGSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-14(13-20)17(22)19-12-6-5-11-18-16(21)10-9-15-7-3-2-4-8-15/h2-4,7-10,14,20H,5-6,11-13H2,1H3,(H,18,21)(H,19,22)/b10-9+/t14-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide?
(2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide has a molecular weight of 304.39 g/mol, XLogP of 1.34, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide is sourced from PubChem (CID 163193968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).