N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide

C19H31N3O4S — CID 120505989

IUPACN-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
SMILESC[C@@H](CN)NC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H31N3O4S/c1-13(12-20)21-18(24)16(10-11-27(5,25)26)22-17(23)14-6-8-15(9-7-14)19(2,3)4/h6-9,13,16H,10-12,20H2,1-5H3,(H,21,24)(H,22,23)/t13-,16?/m0/s1
InChIKeyXPKNDMNLCTWQRX-KNVGNIICSA-N
MW397.54 g/mol
LogP0.98
Rot. Bonds8

About N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide

N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide (PubChem CID 120505989) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
PubChem CID120505989
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC NameN-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
SMILESC[C@@H](CN)NC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H31N3O4S/c1-13(12-20)21-18(24)16(10-11-27(5,25)26)22-17(23)14-6-8-15(9-7-14)19(2,3)4/h6-9,13,16H,10-12,20H2,1-5H3,(H,21,24)(H,22,23)/t13-,16?/m0/s1
InChIKeyXPKNDMNLCTWQRX-KNVGNIICSA-N
XLogP0.98
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide with MolForge

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Related Compounds

(2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid
CID 119244235
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CID 30481179
N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 120506253
N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9366485
4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9210184
4-chloro-N-[1-[2-(ethylamino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 119504716
1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one
CID 114969556
N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9209241
N-(1-amino-1-oxooctan-2-yl)-4-tert-butylbenzamide
CID 70883939
3-[(4-tert-butylbenzoyl)amino]butanoic acid
CID 18370033
4-tert-butyl-N-heptan-4-ylbenzamide
CID 138525805
2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63188532

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide (CID 120505989) is N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide is C[C@@H](CN)NC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The InChIKey is XPKNDMNLCTWQRX-KNVGNIICSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-13(12-20)21-18(24)16(10-11-27(5,25)26)22-17(23)14-6-8-15(9-7-14)19(2,3)4/h6-9,13,16H,10-12,20H2,1-5H3,(H,21,24)(H,22,23)/t13-,16?/m0/s1.
What are the key properties of N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide has a molecular weight of 397.54 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 120505989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).