methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate

C27H31N3O4 — CID 59416986

IUPACmethyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
SMILESCNC[C@H](NC(=O)c1ccc(C#C/C=C/c2ccc(CN3CCOCC3)cc2)cc1)C(=O)OC
InChIInChI=1S/C27H31N3O4/c1-28-19-25(27(32)33-2)29-26(31)24-13-11-22(12-14-24)6-4-3-5-21-7-9-23(10-8-21)20-30-15-17-34-18-16-30/h3,5,7-14,25,28H,15-20H2,1-2H3,(H,29,31)/b5-3+/t25-/m0/s1
InChIKeyBMHWWVBPVDSNPO-YQVIQHHGSA-N
MW461.56 g/mol
LogP2.07
Rot. Bonds8

About methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate

methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate (PubChem CID 59416986) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
PubChem CID59416986
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Namemethyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
SMILESCNC[C@H](NC(=O)c1ccc(C#C/C=C/c2ccc(CN3CCOCC3)cc2)cc1)C(=O)OC
InChIInChI=1S/C27H31N3O4/c1-28-19-25(27(32)33-2)29-26(31)24-13-11-22(12-14-24)6-4-3-5-21-7-9-23(10-8-21)20-30-15-17-34-18-16-30/h3,5,7-14,25,28H,15-20H2,1-2H3,(H,29,31)/b5-3+/t25-/m0/s1
InChIKeyBMHWWVBPVDSNPO-YQVIQHHGSA-N
XLogP2.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59417153
methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate
CID 59416999
tert-butyl N-[(2S)-3-(hydroxyamino)-2-[[4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]-3-oxopropyl]carbamate
CID 59417134
N-[(2S)-1-(hydroxyamino)-3-methoxy-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 90957013
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59416924
4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 59417436
N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59417218
methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59417054
(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione
CID 147037981
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 58342566
methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate
CID 86643761
methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate
CID 87466886

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate (CID 59416986) is methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate is CNC[C@H](NC(=O)c1ccc(C#C/C=C/c2ccc(CN3CCOCC3)cc2)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate?
The InChIKey is BMHWWVBPVDSNPO-YQVIQHHGSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-28-19-25(27(32)33-2)29-26(31)24-13-11-22(12-14-24)6-4-3-5-21-7-9-23(10-8-21)20-30-15-17-34-18-16-30/h3,5,7-14,25,28H,15-20H2,1-2H3,(H,29,31)/b5-3+/t25-/m0/s1.
What are the key properties of methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate?
methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate has a molecular weight of 461.56 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate is sourced from PubChem (CID 59416986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).