3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid

C28H31N3O5 — CID 174615435

IUPAC3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(N)Cc1cn(CCc2cc(-c3ccccc3)no2)c2ccccc12
InChIInChI=1S/C28H31N3O5/c1-28(2,3)35-27(34)25(26(32)33)22(29)15-19-17-31(24-12-8-7-11-21(19)24)14-13-20-16-23(30-36-20)18-9-5-4-6-10-18/h4-12,16-17,22,25H,13-15,29H2,1-3H3,(H,32,33)
InChIKeyDDDGGCLRPLIPJI-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.45
Rot. Bonds9

About 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid

3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid (PubChem CID 174615435) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid
PubChem CID174615435
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(N)Cc1cn(CCc2cc(-c3ccccc3)no2)c2ccccc12
InChIInChI=1S/C28H31N3O5/c1-28(2,3)35-27(34)25(26(32)33)22(29)15-19-17-31(24-12-8-7-11-21(19)24)14-13-20-16-23(30-36-20)18-9-5-4-6-10-18/h4-12,16-17,22,25H,13-15,29H2,1-3H3,(H,32,33)
InChIKeyDDDGGCLRPLIPJI-UHFFFAOYSA-N
XLogP4.45
TPSA120.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
ethyl 2-acetamido-3-[1-[3-[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]propyl]indol-3-yl]propanoate
CID 122425599
3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95475905
3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880619
(2R,3R)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383619
(2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383620
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178134933
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23148255
(2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 95475888

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid?
The IUPAC name of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid (CID 174615435) is 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid?
The canonical SMILES for 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid is CC(C)(C)OC(=O)C(C(=O)O)C(N)Cc1cn(CCc2cc(-c3ccccc3)no2)c2ccccc12.
What is the InChIKey of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid?
The InChIKey is DDDGGCLRPLIPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-28(2,3)35-27(34)25(26(32)33)22(29)15-19-17-31(24-12-8-7-11-21(19)24)14-13-20-16-23(30-36-20)18-9-5-4-6-10-18/h4-12,16-17,22,25H,13-15,29H2,1-3H3,(H,32,33).
What are the key properties of 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid?
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid has a molecular weight of 489.57 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[2-(3-phenyl-1,2-oxazol-5-yl)ethyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 174615435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).