tert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate

C22H29N3O6 — CID 121255931

IUPACtert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1cc(NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)c(C=O)cc1-c1cnco1
InChIInChI=1S/C22H29N3O6/c1-13(2)7-17(25-21(28)31-22(3,4)5)20(27)24-16-9-18(29-6)15(8-14(16)11-26)19-10-23-12-30-19/h8-13,17H,7H2,1-6H3,(H,24,27)(H,25,28)/t17-/m1/s1
InChIKeyIJTDHESENFJHRC-QGZVFWFLSA-N
MW431.49 g/mol
LogP4.04
Rot. Bonds8

About tert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 121255931) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID121255931
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Nametert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1cc(NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)c(C=O)cc1-c1cnco1
InChIInChI=1S/C22H29N3O6/c1-13(2)7-17(25-21(28)31-22(3,4)5)20(27)24-16-9-18(29-6)15(8-14(16)11-26)19-10-23-12-30-19/h8-13,17H,7H2,1-6H3,(H,24,27)(H,25,28)/t17-/m1/s1
InChIKeyIJTDHESENFJHRC-QGZVFWFLSA-N
XLogP4.04
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-chloro-5-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-methylpentanamide
CID 121363306
2-(ethylsulfinylamino)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-methylpentanamide
CID 144773668
tert-butyl N-[(2R)-1-[4-bromo-5-methoxy-2-(2H-tetrazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 131748015
tert-butyl N-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]carbamate
CID 10181213
tert-butyl N-[[4-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]phenyl]methyl]carbamate
CID 20766988
tert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 121363268
[(2R)-1-[3-bromo-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 141435378
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
3-methoxy-4-(1,3-oxazol-5-yl)benzoic acid
CID 23577995
tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 70444747
5-(2,4-dimethoxy-5-propan-2-ylphenyl)-1,3-oxazole
CID 68972183

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 121255931) is tert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate is COc1cc(NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)c(C=O)cc1-c1cnco1.
What is the InChIKey of tert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is IJTDHESENFJHRC-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-13(2)7-17(25-21(28)31-22(3,4)5)20(27)24-16-9-18(29-6)15(8-14(16)11-26)19-10-23-12-30-19/h8-13,17H,7H2,1-6H3,(H,24,27)(H,25,28)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 431.49 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[2-formyl-5-methoxy-4-(1,3-oxazol-5-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 121255931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).