methyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate

C22H29NO4 — CID 58696904

IUPACmethyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Cc2c(C)cc(C)cc2C)o1
InChIInChI=1S/C22H29NO4/c1-13(2)9-19(22(25)26-6)23-21(24)20-8-7-17(27-20)12-18-15(4)10-14(3)11-16(18)5/h7-8,10-11,13,19H,9,12H2,1-6H3,(H,23,24)/t19-/m0/s1
InChIKeyZBHKPBWRQRLPBV-IBGZPJMESA-N
MW371.48 g/mol
LogP4.11
Rot. Bonds7

About methyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate (PubChem CID 58696904) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate
PubChem CID58696904
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Namemethyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Cc2c(C)cc(C)cc2C)o1
InChIInChI=1S/C22H29NO4/c1-13(2)9-19(22(25)26-6)23-21(24)20-8-7-17(27-20)12-18-15(4)10-14(3)11-16(18)5/h7-8,10-11,13,19H,9,12H2,1-6H3,(H,23,24)/t19-/m0/s1
InChIKeyZBHKPBWRQRLPBV-IBGZPJMESA-N
XLogP4.11
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-phenyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]acetate
CID 21046445
ethyl 2-phenyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]acetate;methane
CID 158434674
methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate
CID 103954859
methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate
CID 43688936
methyl 2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-4-methylpentanoate
CID 3646174
N-[(2,6-dimethoxyphenyl)methyl]-5-[(2,4,6-trimethylphenyl)methyl]furan-2-carboxamide
CID 21047231
ethyl 4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pyrimidine-5-carboxylate
CID 21046433
N-(2-hydroxy-6-methylphenyl)-5-[(2,4,6-trimethylphenyl)methyl]furan-2-carboxamide
CID 21047427
N-(2-acetyl-4,5-dimethoxyphenyl)-5-[(2,4,6-trimethylphenyl)methyl]furan-2-carboxamide
CID 21047245
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
methyl 4-methyl-2-[(3-methylpyridine-2-carbonyl)amino]pentanoate
CID 62338800

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate (CID 58696904) is methyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Cc2c(C)cc(C)cc2C)o1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate?
The InChIKey is ZBHKPBWRQRLPBV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29NO4/c1-13(2)9-19(22(25)26-6)23-21(24)20-8-7-17(27-20)12-18-15(4)10-14(3)11-16(18)5/h7-8,10-11,13,19H,9,12H2,1-6H3,(H,23,24)/t19-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate has a molecular weight of 371.48 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]pentanoate is sourced from PubChem (CID 58696904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).