methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate

C30H33N3O2 — CID 142630558

IUPACmethyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate
SMILESCCCCN[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)OC
InChIInChI=1S/C30H33N3O2/c1-3-4-20-31-28(29(34)35-2)21-27-22-33(23-32-27)30(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,22-23,28,31H,3-4,20-21H2,1-2H3/t28-/m0/s1
InChIKeyVPNLANSSICNGCF-NDEPHWFRSA-N
MW467.61 g/mol
LogP5.20
Rot. Bonds11

About methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate

methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 142630558) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate
PubChem CID142630558
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Namemethyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate
SMILESCCCCN[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)OC
InChIInChI=1S/C30H33N3O2/c1-3-4-20-31-28(29(34)35-2)21-27-22-33(23-32-27)30(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,22-23,28,31H,3-4,20-21H2,1-2H3/t28-/m0/s1
InChIKeyVPNLANSSICNGCF-NDEPHWFRSA-N
XLogP5.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
CID 155065705
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006
(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
CID 71173435
(2R)-2-acetamido-3-(1-tritylimidazol-4-yl)propanoic acid
CID 98008916
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[3-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]phenyl]methylamino]propanoate
CID 132534796
(2S,5S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-(1-tritylimidazol-4-yl)hexanoic acid
CID 168719814
1-(1-tritylimidazol-4-yl)propan-2-ol
CID 139755618
methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
CID 59721414
methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate
CID 70857209
benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 102137905
tetrakis(acetonitrile);tetrakis(dimethyl (2S)-2-[[(2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanedioate);bis(iron(2+))
CID 139170479
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid
CID 71309336

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate (CID 142630558) is methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate is CCCCN[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate?
The InChIKey is VPNLANSSICNGCF-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-3-4-20-31-28(29(34)35-2)21-27-22-33(23-32-27)30(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,22-23,28,31H,3-4,20-21H2,1-2H3/t28-/m0/s1.
What are the key properties of methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate?
methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 467.61 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 142630558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).