methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate

C26H28N2O5 — CID 87466886

IUPACmethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1ccc(C#C/C=C/c2ccccc2)cc1
InChIInChI=1S/C26H28N2O5/c1-26(2,3)33-25(31)27-18-22(24(30)32-4)28-23(29)21-16-14-20(15-17-21)13-9-8-12-19-10-6-5-7-11-19/h5-8,10-12,14-17,22H,18H2,1-4H3,(H,27,31)(H,28,29)/b12-8+/t22-/m0/s1
InChIKeySYVZHBPVSOMBSH-UBQCRTFRSA-N
MW448.52 g/mol
LogP3.55
Rot. Bonds6

About methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate

methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate (PubChem CID 87466886) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate
PubChem CID87466886
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1ccc(C#C/C=C/c2ccccc2)cc1
InChIInChI=1S/C26H28N2O5/c1-26(2,3)33-25(31)27-18-22(24(30)32-4)28-23(29)21-16-14-20(15-17-21)13-9-8-12-19-10-6-5-7-11-19/h5-8,10-12,14-17,22H,18H2,1-4H3,(H,27,31)(H,28,29)/b12-8+/t22-/m0/s1
InChIKeySYVZHBPVSOMBSH-UBQCRTFRSA-N
XLogP3.55
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59417054
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
(2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87449848
methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59416986
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 (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118177981
methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate
CID 142766686
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
CID 175537152
4-buta-1,3-diynylbenzoic acid;tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-3-(methoxyamino)-3-oxopropyl]carbamate;tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxyamino)-3-oxopropyl]carbamate
CID 159689307
4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate
CID 159767696
methyl (2S)-3-amino-2-[[4-(5-hydroxypent-3-en-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 123373261
methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate
CID 89048054

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate (CID 87466886) is methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate is COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1ccc(C#C/C=C/c2ccccc2)cc1.
What is the InChIKey of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate?
The InChIKey is SYVZHBPVSOMBSH-UBQCRTFRSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-26(2,3)33-25(31)27-18-22(24(30)32-4)28-23(29)21-16-14-20(15-17-21)13-9-8-12-19-10-6-5-7-11-19/h5-8,10-12,14-17,22H,18H2,1-4H3,(H,27,31)(H,28,29)/b12-8+/t22-/m0/s1.
What are the key properties of methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate?
methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate has a molecular weight of 448.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate is sourced from PubChem (CID 87466886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).