(2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide

C21H30N2O3 — CID 171975427

IUPAC(2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(C)cc1)C(=O)NCC1CCCO1
InChIInChI=1S/C21H30N2O3/c1-4-16(3)20(21(25)22-14-18-6-5-13-26-18)23-19(24)12-11-17-9-7-15(2)8-10-17/h7-12,16,18,20H,4-6,13-14H2,1-3H3,(H,22,25)(H,23,24)/b12-11+/t16-,18?,20-/m0/s1
InChIKeyUYIIQDUEGXMUON-JUINJCCMSA-N
MW358.48 g/mol
LogP2.83
Rot. Bonds8

About (2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide

(2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide (PubChem CID 171975427) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide
PubChem CID171975427
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(C)cc1)C(=O)NCC1CCCO1
InChIInChI=1S/C21H30N2O3/c1-4-16(3)20(21(25)22-14-18-6-5-13-26-18)23-19(24)12-11-17-9-7-15(2)8-10-17/h7-12,16,18,20H,4-6,13-14H2,1-3H3,(H,22,25)(H,23,24)/b12-11+/t16-,18?,20-/m0/s1
InChIKeyUYIIQDUEGXMUON-JUINJCCMSA-N
XLogP2.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 837819
3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 2792148
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
N-[ethyl(oxolan-2-ylmethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4924822
(E)-3-[4-(methoxymethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 110497183
(2S)-2-amino-3-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 61174562
(E)-N-[(2R)-butan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 897562
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-propylprop-2-enamide
CID 3352945
(Z)-3-(4-methylphenyl)-N-propan-2-ylprop-2-enamide
CID 92898615
3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 5231123
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
CID 93144997
2-(2-chloro-5-methylphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 4512257

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide?
The IUPAC name of (2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide (CID 171975427) is (2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide?
The canonical SMILES for (2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide is CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(C)cc1)C(=O)NCC1CCCO1.
What is the InChIKey of (2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide?
The InChIKey is UYIIQDUEGXMUON-JUINJCCMSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-4-16(3)20(21(25)22-14-18-6-5-13-26-18)23-19(24)12-11-17-9-7-15(2)8-10-17/h7-12,16,18,20H,4-6,13-14H2,1-3H3,(H,22,25)(H,23,24)/b12-11+/t16-,18?,20-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide?
(2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide has a molecular weight of 358.48 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide is sourced from PubChem (CID 171975427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).