2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide

C15H27Cl3N4O4 — CID 123198028

IUPAC2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(NC(=O)C(N)C(C)C)C(=O)N1CCCC(C(O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C15H27Cl3N4O4/c1-8(2)11(19)12(23)20-9(3)13(24)22-6-4-5-10(21-22)14(25)26-7-15(16,17)18/h8-11,14,21,25H,4-7,19H2,1-3H3,(H,20,23)
InChIKeyMULQYUKOKAQBSY-UHFFFAOYSA-N
MW433.76 g/mol
LogP0.68
Rot. Bonds7

About 2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide

2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 123198028) has the molecular formula C15H27Cl3N4O4 and a molecular weight of 433.76 g/mol. Its IUPAC name is 2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID123198028
Molecular FormulaC15H27Cl3N4O4
Molecular Weight433.76 g/mol
Exact Mass432.11
IUPAC Name2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(NC(=O)C(N)C(C)C)C(=O)N1CCCC(C(O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C15H27Cl3N4O4/c1-8(2)11(19)12(23)20-9(3)13(24)22-6-4-5-10(21-22)14(25)26-7-15(16,17)18/h8-11,14,21,25H,4-7,19H2,1-3H3,(H,20,23)
InChIKeyMULQYUKOKAQBSY-UHFFFAOYSA-N
XLogP0.68
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.76
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 118175776
2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 122448940
ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134185293
2-methylpropyl 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 123165659
(2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate
CID 163759901
2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate
CID 123712065
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706028
2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate
CID 130196086
methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 163607557
2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123190537
2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
CID 118175724
hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 157133147

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide (CID 123198028) is 2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide is CC(NC(=O)C(N)C(C)C)C(=O)N1CCCC(C(O)OCC(Cl)(Cl)Cl)N1.
What is the InChIKey of 2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is MULQYUKOKAQBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27Cl3N4O4/c1-8(2)11(19)12(23)20-9(3)13(24)22-6-4-5-10(21-22)14(25)26-7-15(16,17)18/h8-11,14,21,25H,4-7,19H2,1-3H3,(H,20,23).
What are the key properties of 2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide?
2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 433.76 g/mol, XLogP of 0.68, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 123198028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).