(2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride

C20H32ClN3O3 — CID 119752607

IUPAC(2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC1CN(C(=O)c2ccc(CNC(=O)[C@@H](N)C(C)(C)C)cc2)CC(C)O1.Cl
InChIInChI=1S/C20H31N3O3.ClH/c1-13-11-23(12-14(2)26-13)19(25)16-8-6-15(7-9-16)10-22-18(24)17(21)20(3,4)5;/h6-9,13-14,17H,10-12,21H2,1-5H3,(H,22,24);1H/t13?,14?,17-;/m1./s1
InChIKeyMRBNGJFLDPGUDP-YEOHWDIHSA-N
MW397.95 g/mol
LogP2.35
Rot. Bonds4

About (2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119752607) has the molecular formula C20H32ClN3O3 and a molecular weight of 397.95 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119752607
Molecular FormulaC20H32ClN3O3
Molecular Weight397.95 g/mol
Exact Mass397.21
IUPAC Name(2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC1CN(C(=O)c2ccc(CNC(=O)[C@@H](N)C(C)(C)C)cc2)CC(C)O1.Cl
InChIInChI=1S/C20H31N3O3.ClH/c1-13-11-23(12-14(2)26-13)19(25)16-8-6-15(7-9-16)10-22-18(24)17(21)20(3,4)5;/h6-9,13-14,17H,10-12,21H2,1-5H3,(H,22,24);1H/t13?,14?,17-;/m1./s1
InChIKeyMRBNGJFLDPGUDP-YEOHWDIHSA-N
XLogP2.35
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride with MolForge

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Related Compounds

3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 146081496
N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(methylamino)propanamide
CID 119752614
(2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119846441
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383828
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948309
1-(cyclobutylmethyl)-3-[[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]urea
CID 95225967
3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid
CID 122030703
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940165
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111636025
methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 61274721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride (CID 119752607) is (2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride is CC1CN(C(=O)c2ccc(CNC(=O)[C@@H](N)C(C)(C)C)cc2)CC(C)O1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is MRBNGJFLDPGUDP-YEOHWDIHSA-N. The full InChI is InChI=1S/C20H31N3O3.ClH/c1-13-11-23(12-14(2)26-13)19(25)16-8-6-15(7-9-16)10-22-18(24)17(21)20(3,4)5;/h6-9,13-14,17H,10-12,21H2,1-5H3,(H,22,24);1H/t13?,14?,17-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 397.95 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119752607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).