methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate

C17H24N3O4+ — CID 11929713

IUPACmethyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C17H23N3O4/c1-12(13-6-4-3-5-7-13)19-15(21)11-20-9-8-18-17(23)14(20)10-16(22)24-2/h3-7,12,14H,8-11H2,1-2H3,(H,18,23)(H,19,21)/p+1/t12-,14+/m1/s1
InChIKeyVLTHRXKMLAIYNC-OCCSQVGLSA-O
MW334.40 g/mol
LogP-1.19
Rot. Bonds6

About methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate

methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate (PubChem CID 11929713) has the molecular formula C17H24N3O4+ and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate
PubChem CID11929713
Molecular FormulaC17H24N3O4+
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Namemethyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C17H23N3O4/c1-12(13-6-4-3-5-7-13)19-15(21)11-20-9-8-18-17(23)14(20)10-16(22)24-2/h3-7,12,14H,8-11H2,1-2H3,(H,18,23)(H,19,21)/p+1/t12-,14+/m1/s1
InChIKeyVLTHRXKMLAIYNC-OCCSQVGLSA-O
XLogP-1.19
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 11929737
methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate
CID 8561893
methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 11938340
methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560915
2-(3-oxopiperazin-2-yl)-N-(1-phenylethyl)acetamide
CID 54794720
2-(3-oxopiperazin-2-yl)-N-(1-phenylethyl)acetamide;hydrochloride
CID 110282432
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9260199
N-[(1R)-1-phenylethyl]-2-piperidin-3-ylacetamide
CID 78953201
methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 46820560
2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8999883
methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate
CID 18078994
2-methoxy-N-[(1S)-1-phenylethyl]acetamide
CID 835320

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate (CID 11929713) is methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate?
The InChIKey is VLTHRXKMLAIYNC-OCCSQVGLSA-O. The full InChI is InChI=1S/C17H23N3O4/c1-12(13-6-4-3-5-7-13)19-15(21)11-20-9-8-18-17(23)14(20)10-16(22)24-2/h3-7,12,14H,8-11H2,1-2H3,(H,18,23)(H,19,21)/p+1/t12-,14+/m1/s1.
What are the key properties of methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate?
methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate has a molecular weight of 334.40 g/mol, XLogP of -1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate is sourced from PubChem (CID 11929713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).