(2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide

C22H33N3O3 — CID 54651437

IUPAC(2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](CN(C)C(=O)CC)N(C(=O)NC(C)C)[C@H]2CO)cc1
InChIInChI=1S/C22H33N3O3/c1-6-8-16-9-11-17(12-10-16)21-18(13-24(5)20(27)7-2)25(19(21)14-26)22(28)23-15(3)4/h6,8-12,15,18-19,21,26H,7,13-14H2,1-5H3,(H,23,28)/b8-6+/t18-,19+,21+/m1/s1
InChIKeyYDHFMTCRVQBOGL-VSXJQNICSA-N
MW387.52 g/mol
LogP2.83
Rot. Bonds7

About (2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide

(2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide (PubChem CID 54651437) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is (2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide
PubChem CID54651437
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name(2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](CN(C)C(=O)CC)N(C(=O)NC(C)C)[C@H]2CO)cc1
InChIInChI=1S/C22H33N3O3/c1-6-8-16-9-11-17(12-10-16)21-18(13-24(5)20(27)7-2)25(19(21)14-26)22(28)23-15(3)4/h6,8-12,15,18-19,21,26H,7,13-14H2,1-5H3,(H,23,28)/b8-6+/t18-,19+,21+/m1/s1
InChIKeyYDHFMTCRVQBOGL-VSXJQNICSA-N
XLogP2.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide?
The IUPAC name of (2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide (CID 54651437) is (2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide.
What is the SMILES notation for (2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide?
The canonical SMILES for (2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide is C/C=C/c1ccc([C@H]2[C@@H](CN(C)C(=O)CC)N(C(=O)NC(C)C)[C@H]2CO)cc1.
What is the InChIKey of (2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide?
The InChIKey is YDHFMTCRVQBOGL-VSXJQNICSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-6-8-16-9-11-17(12-10-16)21-18(13-24(5)20(27)7-2)25(19(21)14-26)22(28)23-15(3)4/h6,8-12,15,18-19,21,26H,7,13-14H2,1-5H3,(H,23,28)/b8-6+/t18-,19+,21+/m1/s1.
What are the key properties of (2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide?
(2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide has a molecular weight of 387.52 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-N-propan-2-yl-3-[4-[(E)-prop-1-enyl]phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 54651437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).