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

C15H25N3O5 — CID 24797021

IUPACmethyl (2S)-2-[[2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(O)CC1OCC(C)(C)CO1
InChIInChI=1S/C15H25N3O5/c1-15(2)7-22-13(23-8-15)5-12(19)18-11(14(20)21-3)4-10-6-16-9-17-10/h6,9,11-13,18-19H,4-5,7-8H2,1-3H3,(H,16,17)/t11-,12?/m0/s1
InChIKeyONFUYGZUWMBSPT-PXYINDEMSA-N
MW327.38 g/mol
LogP0.19
Rot. Bonds7

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

methyl (2S)-2-[[2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 24797021) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID24797021
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Namemethyl (2S)-2-[[2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(O)CC1OCC(C)(C)CO1
InChIInChI=1S/C15H25N3O5/c1-15(2)7-22-13(23-8-15)5-12(19)18-11(14(20)21-3)4-10-6-16-9-17-10/h6,9,11-13,18-19H,4-5,7-8H2,1-3H3,(H,16,17)/t11-,12?/m0/s1
InChIKeyONFUYGZUWMBSPT-PXYINDEMSA-N
XLogP0.19
TPSA105.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-imidazol-5-yl)propanoate
CID 24795566
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
CID 19939260
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CID 107876522
methyl 3-(1H-imidazol-5-yl)-2-(pyrrolidin-1-ylamino)propanoate
CID 174462509
methyl (2S)-2-(tert-butylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876554
methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
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methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876560
methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate
CID 131859289
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 107876519
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]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)-1-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 24797021) is methyl (2S)-2-[[2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(O)CC1OCC(C)(C)CO1.
What is the InChIKey of methyl (2S)-2-[[2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is ONFUYGZUWMBSPT-PXYINDEMSA-N. The full InChI is InChI=1S/C15H25N3O5/c1-15(2)7-22-13(23-8-15)5-12(19)18-11(14(20)21-3)4-10-6-16-9-17-10/h6,9,11-13,18-19H,4-5,7-8H2,1-3H3,(H,16,17)/t11-,12?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[[2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 327.38 g/mol, XLogP of 0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxyethyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 24797021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).