(2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride

C15H24ClN3O3 — CID 119746713

IUPAC(2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1cccc(OCC(N)=O)c1.Cl
InChIInChI=1S/C15H23N3O3.ClH/c1-15(2,3)13(17)14(20)18-8-10-5-4-6-11(7-10)21-9-12(16)19;/h4-7,13H,8-9,17H2,1-3H3,(H2,16,19)(H,18,20);1H/t13-;/m1./s1
InChIKeyNZMSJSJFXJPUMC-BTQNPOSSSA-N
MW329.83 g/mol
LogP0.96
Rot. Bonds6

About (2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119746713) has the molecular formula C15H24ClN3O3 and a molecular weight of 329.83 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119746713
Molecular FormulaC15H24ClN3O3
Molecular Weight329.83 g/mol
Exact Mass329.15
IUPAC Name(2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1cccc(OCC(N)=O)c1.Cl
InChIInChI=1S/C15H23N3O3.ClH/c1-15(2,3)13(17)14(20)18-8-10-5-4-6-11(7-10)21-9-12(16)19;/h4-7,13H,8-9,17H2,1-3H3,(H2,16,19)(H,18,20);1H/t13-;/m1./s1
InChIKeyNZMSJSJFXJPUMC-BTQNPOSSSA-N
XLogP0.96
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride
CID 119787116
(2S)-2-amino-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3,3-dimethylbutanamide
CID 119769412
(2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 119714525
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736
2-amino-N-[(3-cyanophenyl)methyl]-3,3-dimethylbutanamide
CID 76887376
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride
CID 119955853
2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986918
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide
CID 93345247
1-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 119302175
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride (CID 119746713) is (2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)NCc1cccc(OCC(N)=O)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is NZMSJSJFXJPUMC-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H23N3O3.ClH/c1-15(2,3)13(17)14(20)18-8-10-5-4-6-11(7-10)21-9-12(16)19;/h4-7,13H,8-9,17H2,1-3H3,(H2,16,19)(H,18,20);1H/t13-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 329.83 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119746713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).