tert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate

C17H26FN3O3 — CID 112753975

IUPACtert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate
SMILESCC(C)(CC(Nc1cccc(F)c1)C(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26FN3O3/c1-16(2,3)24-15(23)21-17(4,5)10-13(14(19)22)20-12-8-6-7-11(18)9-12/h6-9,13,20H,10H2,1-5H3,(H2,19,22)(H,21,23)
InChIKeyXYSZPMBMLUCEAQ-UHFFFAOYSA-N
MW339.41 g/mol
LogP2.78
Rot. Bonds6

About tert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate

tert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate (PubChem CID 112753975) has the molecular formula C17H26FN3O3 and a molecular weight of 339.41 g/mol. Its IUPAC name is tert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate
PubChem CID112753975
Molecular FormulaC17H26FN3O3
Molecular Weight339.41 g/mol
Exact Mass339.20
IUPAC Nametert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate
SMILESCC(C)(CC(Nc1cccc(F)c1)C(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26FN3O3/c1-16(2,3)24-15(23)21-17(4,5)10-13(14(19)22)20-12-8-6-7-11(18)9-12/h6-9,13,20H,10H2,1-5H3,(H2,19,22)(H,21,23)
InChIKeyXYSZPMBMLUCEAQ-UHFFFAOYSA-N
XLogP2.78
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoroanilino)-4,4-dimethylpentanamide
CID 55156390
2-(3-fluoroanilino)-3-hydroxypropanamide
CID 104711180
tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate
CID 102730795
tert-butyl N-[1-[1-(3-fluorophenyl)propan-2-ylamino]-2-methylpropan-2-yl]carbamate
CID 103788194
4,4-dimethyl-2-(3-methylanilino)pentanamide
CID 62950237
methyl 3-(3-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862695
2-(4-fluoroanilino)-4,4-dimethylpentanamide
CID 55156388
2-anilino-4,4-dimethylpentanamide
CID 62950049
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
2-(3-fluoroanilino)-2-(2-methoxyphenyl)acetamide
CID 60995341
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid
CID 107239920
tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate
CID 68754951

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate (CID 112753975) is tert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate is CC(C)(CC(Nc1cccc(F)c1)C(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate?
The InChIKey is XYSZPMBMLUCEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O3/c1-16(2,3)24-15(23)21-17(4,5)10-13(14(19)22)20-12-8-6-7-11(18)9-12/h6-9,13,20H,10H2,1-5H3,(H2,19,22)(H,21,23).
What are the key properties of tert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate has a molecular weight of 339.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-4-(3-fluoroanilino)-2-methyl-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 112753975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).