methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate

C19H28N4O4 — CID 162756015

IUPACmethyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate
SMILESC=C(C)N(CCCC(=O)NCC(=O)NCCC(=O)OC)c1cc(C)ccn1
InChIInChI=1S/C19H28N4O4/c1-14(2)23(16-12-15(3)7-9-20-16)11-5-6-17(24)22-13-18(25)21-10-8-19(26)27-4/h7,9,12H,1,5-6,8,10-11,13H2,2-4H3,(H,21,25)(H,22,24)
InChIKeyFNKVFJRHQCRAEZ-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.31
Rot. Bonds11

About methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate

methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate (PubChem CID 162756015) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate
PubChem CID162756015
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Namemethyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate
SMILESC=C(C)N(CCCC(=O)NCC(=O)NCCC(=O)OC)c1cc(C)ccn1
InChIInChI=1S/C19H28N4O4/c1-14(2)23(16-12-15(3)7-9-20-16)11-5-6-17(24)22-13-18(25)21-10-8-19(26)27-4/h7,9,12H,1,5-6,8,10-11,13H2,2-4H3,(H,21,25)(H,22,24)
InChIKeyFNKVFJRHQCRAEZ-UHFFFAOYSA-N
XLogP1.31
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate with MolForge

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Related Compounds

methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate
CID 159966899
methyl (3S,5Z,7E)-8-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]-4-methylidene-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]nona-5,7-dienoate
CID 155331059
methyl 3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]propanoate
CID 60637105
methyl (2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoate
CID 142583385
methyl 3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate
CID 162756416
3-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid
CID 142583155
methyl 3-[[2-(butanoylamino)acetyl]amino]propanoate
CID 60521395
methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 155331073
methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 155331191
methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate
CID 142583394
methyl 5-[(4-methyl-2-pyridinyl)amino]pentanoate
CID 162756210
methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate
CID 155331113

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate (CID 162756015) is methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate is C=C(C)N(CCCC(=O)NCC(=O)NCCC(=O)OC)c1cc(C)ccn1.
What is the InChIKey of methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate?
The InChIKey is FNKVFJRHQCRAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-14(2)23(16-12-15(3)7-9-20-16)11-5-6-17(24)22-13-18(25)21-10-8-19(26)27-4/h7,9,12H,1,5-6,8,10-11,13H2,2-4H3,(H,21,25)(H,22,24).
What are the key properties of methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate?
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate has a molecular weight of 376.46 g/mol, XLogP of 1.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)-prop-1-en-2-ylamino]butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 162756015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).