3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride

C18H30ClN3O2 — CID 119719774

IUPAC3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)[C@@H](N)CC(C)C)c1.Cl
InChIInChI=1S/C18H29N3O2.ClH/c1-5-13(4)21-17(22)15-8-6-7-14(10-15)11-20-18(23)16(19)9-12(2)3;/h6-8,10,12-13,16H,5,9,11,19H2,1-4H3,(H,20,23)(H,21,22);1H/t13?,16-;/m0./s1
InChIKeyPVHFGEAELURBJE-GPPWNDLUSA-N
MW355.91 g/mol
LogP2.63
Rot. Bonds8

About 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride

3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride (PubChem CID 119719774) has the molecular formula C18H30ClN3O2 and a molecular weight of 355.91 g/mol. Its IUPAC name is 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
PubChem CID119719774
Molecular FormulaC18H30ClN3O2
Molecular Weight355.91 g/mol
Exact Mass355.20
IUPAC Name3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)[C@@H](N)CC(C)C)c1.Cl
InChIInChI=1S/C18H29N3O2.ClH/c1-5-13(4)21-17(22)15-8-6-7-14(10-15)11-20-18(23)16(19)9-12(2)3;/h6-8,10,12-13,16H,5,9,11,19H2,1-4H3,(H,20,23)(H,21,22);1H/t13?,16-;/m0./s1
InChIKeyPVHFGEAELURBJE-GPPWNDLUSA-N
XLogP2.63
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287338
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287336
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide;hydrochloride
CID 119719987
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-methylbenzamide
CID 119719988
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
3-[(4-aminopentanoylamino)methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 120560222
3-[[(4-aminobenzoyl)amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719732
3-[(3-aminopropanoylamino)methyl]-N-butan-2-ylbenzamide
CID 119287321
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
N-butan-2-yl-3-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]benzamide
CID 55794894
N-butan-2-yl-3-[(3-phenylpropanoylamino)methyl]benzamide
CID 47043715
N-butan-2-yl-3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzamide
CID 55749265

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride?
The IUPAC name of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride (CID 119719774) is 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride.
What is the SMILES notation for 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride?
The canonical SMILES for 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride is CCC(C)NC(=O)c1cccc(CNC(=O)[C@@H](N)CC(C)C)c1.Cl.
What is the InChIKey of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride?
The InChIKey is PVHFGEAELURBJE-GPPWNDLUSA-N. The full InChI is InChI=1S/C18H29N3O2.ClH/c1-5-13(4)21-17(22)15-8-6-7-14(10-15)11-20-18(23)16(19)9-12(2)3;/h6-8,10,12-13,16H,5,9,11,19H2,1-4H3,(H,20,23)(H,21,22);1H/t13?,16-;/m0./s1.
What are the key properties of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride?
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride has a molecular weight of 355.91 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 119719774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).