4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide

C19H30N2O3 — CID 98001662

IUPAC4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCCO
InChIInChI=1S/C19H30N2O3/c1-13(2)16(18(24)20-11-6-12-22)21-17(23)14-7-9-15(10-8-14)19(3,4)5/h7-10,13,16,22H,6,11-12H2,1-5H3,(H,20,24)(H,21,23)/t16-/m0/s1
InChIKeyKTPOMHFNCATQMV-INIZCTEOSA-N
MW334.46 g/mol
LogP2.24
Rot. Bonds7

About 4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide

4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 98001662) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID98001662
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCCO
InChIInChI=1S/C19H30N2O3/c1-13(2)16(18(24)20-11-6-12-22)21-17(23)14-7-9-15(10-8-14)19(3,4)5/h7-10,13,16,22H,6,11-12H2,1-5H3,(H,20,24)(H,21,23)/t16-/m0/s1
InChIKeyKTPOMHFNCATQMV-INIZCTEOSA-N
XLogP2.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 119237337
4-tert-butyl-N-[3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-2-yl]benzamide
CID 112763209
4-chloro-N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78783056
N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide
CID 55659461
4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112771440
4-tert-butyl-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-pentan-2-yl]amino]butan-2-yl]benzamide
CID 30481179
2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 97012243
4-chloro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4827657
4-fluoro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4811350
4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119431360
N-[1-(butylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 3944138
4-tert-butyl-N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9208945

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 98001662) is 4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCCO.
What is the InChIKey of 4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is KTPOMHFNCATQMV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-13(2)16(18(24)20-11-6-12-22)21-17(23)14-7-9-15(10-8-14)19(3,4)5/h7-10,13,16,22H,6,11-12H2,1-5H3,(H,20,24)(H,21,23)/t16-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 334.46 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 98001662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).