methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate

C15H25N3O4 — CID 24795566

IUPACmethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NCCC1OCC(C)(C)CO1
InChIInChI=1S/C15H25N3O4/c1-15(2)8-21-13(22-9-15)4-5-17-12(14(19)20-3)6-11-7-16-10-18-11/h7,10,12-13,17H,4-6,8-9H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKeyNRIOLPGHKJPPOJ-LBPRGKRZSA-N
MW311.38 g/mol
LogP0.87
Rot. Bonds7

About methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 24795566) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID24795566
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Namemethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NCCC1OCC(C)(C)CO1
InChIInChI=1S/C15H25N3O4/c1-15(2)8-21-13(22-9-15)4-5-17-12(14(19)20-3)6-11-7-16-10-18-11/h7,10,12-13,17H,4-6,8-9H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKeyNRIOLPGHKJPPOJ-LBPRGKRZSA-N
XLogP0.87
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 24797021
dimethyl 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate
CID 74317115
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
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methyl 3-(1H-imidazol-5-yl)-2-(pyrrolidin-1-ylamino)propanoate
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methyl (2S)-2-(tert-butylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
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methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate
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methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
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methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylthiolane-2-carbonyl)amino]propanoate
CID 107876522
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate (CID 24795566) is methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NCCC1OCC(C)(C)CO1.
What is the InChIKey of methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is NRIOLPGHKJPPOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-15(2)8-21-13(22-9-15)4-5-17-12(14(19)20-3)6-11-7-16-10-18-11/h7,10,12-13,17H,4-6,8-9H2,1-3H3,(H,16,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 311.38 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 24795566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).