N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide

C21H33N3O3 — CID 68537822

IUPACN-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide
SMILESCCCCc1ccc(C(=O)N[C@@H](CNC(C)=O)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C21H33N3O3/c1-5-6-7-17-8-10-18(11-9-17)20(26)24-19(14-23-16(4)25)21(27)22-13-12-15(2)3/h8-11,15,19H,5-7,12-14H2,1-4H3,(H,22,27)(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyVMNMNRGUJQKMGZ-IBGZPJMESA-N
MW375.51 g/mol
LogP2.43
Rot. Bonds11

About N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide

N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide (PubChem CID 68537822) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide
PubChem CID68537822
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC NameN-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide
SMILESCCCCc1ccc(C(=O)N[C@@H](CNC(C)=O)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C21H33N3O3/c1-5-6-7-17-8-10-18(11-9-17)20(26)24-19(14-23-16(4)25)21(27)22-13-12-15(2)3/h8-11,15,19H,5-7,12-14H2,1-4H3,(H,22,27)(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyVMNMNRGUJQKMGZ-IBGZPJMESA-N
XLogP2.43
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide with MolForge

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Related Compounds

4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide
CID 66741760
[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 158525934
(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]propanoic acid
CID 90161880
4-butyl-N-(2-ethylhexyl)benzamide
CID 91723782
2-(4-butylphenyl)-N-(2-methylpropyl)acetamide
CID 60656279
3-[[2-(4-butylphenyl)acetyl]amino]-2-methylpropanoic acid
CID 62674607
[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride
CID 162332531
N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide
CID 157074659
N-hydroxy-4-(4-methylpentyl)benzamide
CID 59854516
N-(3-aminobutyl)-2-(4-butylphenyl)acetamide;hydrochloride
CID 119499301
hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate
CID 20837226
4-(acetamidomethyl)-N-[(4-butylphenyl)-thiophen-2-ylmethyl]benzamide
CID 46655862

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide?
The IUPAC name of N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide (CID 68537822) is N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide.
What is the SMILES notation for N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide?
The canonical SMILES for N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide is CCCCc1ccc(C(=O)N[C@@H](CNC(C)=O)C(=O)NCCC(C)C)cc1.
What is the InChIKey of N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide?
The InChIKey is VMNMNRGUJQKMGZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H33N3O3/c1-5-6-7-17-8-10-18(11-9-17)20(26)24-19(14-23-16(4)25)21(27)22-13-12-15(2)3/h8-11,15,19H,5-7,12-14H2,1-4H3,(H,22,27)(H,23,25)(H,24,26)/t19-/m0/s1.
What are the key properties of N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide?
N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide has a molecular weight of 375.51 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide is sourced from PubChem (CID 68537822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).