methyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate

C23H26N2O3 — CID 126749068

IUPACmethyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate
SMILESC=CC[C@H](C)c1cc(-c2cc(C(=O)OC)ccc2NC(=O)[C@H](C)C=C)ccn1
InChIInChI=1S/C23H26N2O3/c1-6-8-16(4)21-14-17(11-12-24-21)19-13-18(23(27)28-5)9-10-20(19)25-22(26)15(3)7-2/h6-7,9-16H,1-2,8H2,3-5H3,(H,25,26)/t15-,16+/m1/s1
InChIKeyMDCHUSWKBZHQIB-CVEARBPZSA-N
MW378.47 g/mol
LogP4.98
Rot. Bonds8

About methyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate

methyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate (PubChem CID 126749068) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate
PubChem CID126749068
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Namemethyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate
SMILESC=CC[C@H](C)c1cc(-c2cc(C(=O)OC)ccc2NC(=O)[C@H](C)C=C)ccn1
InChIInChI=1S/C23H26N2O3/c1-6-8-16(4)21-14-17(11-12-24-21)19-13-18(23(27)28-5)9-10-20(19)25-22(26)15(3)7-2/h6-7,9-16H,1-2,8H2,3-5H3,(H,25,26)/t15-,16+/m1/s1
InChIKeyMDCHUSWKBZHQIB-CVEARBPZSA-N
XLogP4.98
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate
CID 95628789
methyl 2-[(1R)-1,2-dihydroxyethyl]pyridine-4-carboxylate
CID 162911096
methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate
CID 58407547
methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate
CID 109202416
methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate
CID 110480708
methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate
CID 108744856
methyl 4-[(3R)-hex-5-en-3-yl]benzoate
CID 129405819
methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate
CID 104684128
methyl 4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]-propan-2-ylsulfamoyl]benzoate
CID 59280277
methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate
CID 115907298
dimethyl 2-(2-methylpentanoylamino)benzene-1,4-dicarboxylate
CID 3140483
methyl 2-[4-[2-[1-(methylamino)but-3-enyl]-6-oxo-1H-pyridin-4-yl]-3-(2-methylbut-3-enoylamino)phenyl]acetate
CID 157409213

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate?
The IUPAC name of methyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate (CID 126749068) is methyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate is C=CC[C@H](C)c1cc(-c2cc(C(=O)OC)ccc2NC(=O)[C@H](C)C=C)ccn1.
What is the InChIKey of methyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate?
The InChIKey is MDCHUSWKBZHQIB-CVEARBPZSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-6-8-16(4)21-14-17(11-12-24-21)19-13-18(23(27)28-5)9-10-20(19)25-22(26)15(3)7-2/h6-7,9-16H,1-2,8H2,3-5H3,(H,25,26)/t15-,16+/m1/s1.
What are the key properties of methyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate?
methyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate has a molecular weight of 378.47 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2-methylbut-3-enoyl]amino]-3-[2-[(2S)-pent-4-en-2-yl]-4-pyridinyl]benzoate is sourced from PubChem (CID 126749068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).