tert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid

C22H29N3O3 — CID 121363360

IUPACtert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid
SMILESCC(C)C[C@H](C(=O)Nc1ccc(-c2ccncc2)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H29N3O3/c1-15(2)14-19(25(21(27)28)22(3,4)5)20(26)24-18-8-6-16(7-9-18)17-10-12-23-13-11-17/h6-13,15,19H,14H2,1-5H3,(H,24,26)(H,27,28)/t19-/m1/s1
InChIKeyOIINPTLXIRDBJX-LJQANCHMSA-N
MW383.49 g/mol
LogP4.88
Rot. Bonds6

About tert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid

tert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid (PubChem CID 121363360) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid
PubChem CID121363360
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nametert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid
SMILESCC(C)C[C@H](C(=O)Nc1ccc(-c2ccncc2)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H29N3O3/c1-15(2)14-19(25(21(27)28)22(3,4)5)20(26)24-18-8-6-16(7-9-18)17-10-12-23-13-11-17/h6-13,15,19H,14H2,1-5H3,(H,24,26)(H,27,28)/t19-/m1/s1
InChIKeyOIINPTLXIRDBJX-LJQANCHMSA-N
XLogP4.88
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(4-pyridin-4-ylphenyl)propanamide
CID 110460098
(2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide
CID 175833956
tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid
CID 139983224
(2S)-2-(methylamino)-N-pyridin-4-ylpropanamide
CID 59361167
2-methyl-3-oxo-3-(pyridin-4-ylamino)propanoic acid
CID 114898162
tert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid
CID 150445685
2-anilino-N-(4-pyridin-4-ylphenyl)acetamide
CID 15981382
(2S)-2-hydroxy-N-pyridin-4-ylpropanamide
CID 130695584
4-methyl-N-[4-(2-methyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)pentanamide
CID 67309518
2,4-dimethyl-N-(4-methylphenyl)pentanamide
CID 170275837
2-(4-ethylphenyl)-2-(methylamino)-N-(4-pyridin-4-ylphenyl)acetamide
CID 137432611
1-N,4-N-bis(4-pyridin-4-ylphenyl)benzene-1,4-dicarboxamide
CID 171423296

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid (CID 121363360) is tert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid is CC(C)C[C@H](C(=O)Nc1ccc(-c2ccncc2)cc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid?
The InChIKey is OIINPTLXIRDBJX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15(2)14-19(25(21(27)28)22(3,4)5)20(26)24-18-8-6-16(7-9-18)17-10-12-23-13-11-17/h6-13,15,19H,14H2,1-5H3,(H,24,26)(H,27,28)/t19-/m1/s1.
What are the key properties of tert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid?
tert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid has a molecular weight of 383.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-4-methyl-1-oxo-1-(4-pyridin-4-ylanilino)pentan-2-yl]carbamic acid is sourced from PubChem (CID 121363360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).