3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide

C13H18ClN3O2 — CID 61154980

IUPAC3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cc(C(N)=O)ccc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-13(2,3)10(15)12(19)17-9-6-7(11(16)18)4-5-8(9)14/h4-6,10H,15H2,1-3H3,(H2,16,18)(H,17,19)/t10-/m1/s1
InChIKeyBITUXUMNAPPJLI-SNVBAGLBSA-N
MW283.76 g/mol
LogP1.75
Rot. Bonds3

About 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide

3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide (PubChem CID 61154980) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide
PubChem CID61154980
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cc(C(N)=O)ccc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-13(2,3)10(15)12(19)17-9-6-7(11(16)18)4-5-8(9)14/h4-6,10H,15H2,1-3H3,(H2,16,18)(H,17,19)/t10-/m1/s1
InChIKeyBITUXUMNAPPJLI-SNVBAGLBSA-N
XLogP1.75
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-amino-3,3-dimethylbutanoyl)amino]-4-methoxybenzamide
CID 76887811
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride
CID 119727619
(2R)-2-amino-3,3-dimethyl-N-(2,4,5-trichlorophenyl)butanamide
CID 103928303
3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-4-chlorobenzamide
CID 65225825
2-amino-N-(5-carbamoyl-2-chlorophenyl)butanediamide
CID 60847978
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-chlorobenzamide
CID 61174061
(2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3,3-dimethylbutanamide
CID 61178741
3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-fluoro-4-methylbenzamide
CID 103928965
3-(carbamothioylamino)-4-chlorobenzamide
CID 86665570
2-amino-N-(3,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 70963721
4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzamide
CID 112604455
2-amino-N-(3-chloro-2-methylphenyl)-3,3-dimethylbutanamide
CID 76892391

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide?
The IUPAC name of 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide (CID 61154980) is 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide.
What is the SMILES notation for 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide?
The canonical SMILES for 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide is CC(C)(C)[C@H](N)C(=O)Nc1cc(C(N)=O)ccc1Cl.
What is the InChIKey of 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide?
The InChIKey is BITUXUMNAPPJLI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-13(2,3)10(15)12(19)17-9-6-7(11(16)18)4-5-8(9)14/h4-6,10H,15H2,1-3H3,(H2,16,18)(H,17,19)/t10-/m1/s1.
What are the key properties of 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide?
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide has a molecular weight of 283.76 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide is sourced from PubChem (CID 61154980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).