methyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate

C24H22N2O4 — CID 12044309

IUPACmethyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C24H22N2O4/c1-16(24(29)30-2)25-23(28)21(26-22(27)18-10-4-3-5-11-18)15-19-13-8-12-17-9-6-7-14-20(17)19/h3-16H,1-2H3,(H,25,28)(H,26,27)/b21-15-/t16-/m0/s1
InChIKeyVTWAVLDHLGYUFZ-NOEYKIMYSA-N
MW402.45 g/mol
LogP3.29
Rot. Bonds6

About methyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate

methyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate (PubChem CID 12044309) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate
PubChem CID12044309
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Namemethyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C24H22N2O4/c1-16(24(29)30-2)25-23(28)21(26-22(27)18-10-4-3-5-11-18)15-19-13-8-12-17-9-6-7-14-20(17)19/h3-16H,1-2H3,(H,25,28)(H,26,27)/b21-15-/t16-/m0/s1
InChIKeyVTWAVLDHLGYUFZ-NOEYKIMYSA-N
XLogP3.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzamido-3-naphthalen-1-ylprop-2-enoic acid
CID 1099149
(E)-2-acetamido-3-naphthalen-1-yl-N-propan-2-ylprop-2-enamide
CID 101112903
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 20834582
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 20835181
N-[(Z)-3-(3-hydroxyanilino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 92910310
N-[3-(3-hydroxyanilino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 2836680
methyl (2S)-2-benzamidopropanoate
CID 6364617
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
CID 2279565
N-[1-(2-hydroxyphenyl)-3-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4914109
N-[3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 2875560
4-methyl-N-[3-(3-methylanilino)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 4208761
N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188335

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate (CID 12044309) is methyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate?
The InChIKey is VTWAVLDHLGYUFZ-NOEYKIMYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-16(24(29)30-2)25-23(28)21(26-22(27)18-10-4-3-5-11-18)15-19-13-8-12-17-9-6-7-14-20(17)19/h3-16H,1-2H3,(H,25,28)(H,26,27)/b21-15-/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate?
methyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate has a molecular weight of 402.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 12044309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).