2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

C23H45ClN4O8 — CID 163678162

IUPAC2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
SMILESC[C@H](N)C(=O)OCCN1CCOCC1.C[C@H](NC(=O)OC(C)(C)C)C(=O)OCCN1CCOCC1.Cl
InChIInChI=1S/C14H26N2O5.C9H18N2O3.ClH/c1-11(15-13(18)21-14(2,3)4)12(17)20-10-7-16-5-8-19-9-6-16;1-8(10)9(12)14-7-4-11-2-5-13-6-3-11;/h11H,5-10H2,1-4H3,(H,15,18);8H,2-7,10H2,1H3;1H/t11-;8-;/m00./s1
InChIKeyCHSVQASARULNSP-IMSUZSGZSA-N
MW541.09 g/mol
LogP0.41
Rot. Bonds9

About 2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (PubChem CID 163678162) has the molecular formula C23H45ClN4O8 and a molecular weight of 541.09 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
PubChem CID163678162
Molecular FormulaC23H45ClN4O8
Molecular Weight541.09 g/mol
Exact Mass540.29
IUPAC Name2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
SMILESC[C@H](N)C(=O)OCCN1CCOCC1.C[C@H](NC(=O)OC(C)(C)C)C(=O)OCCN1CCOCC1.Cl
InChIInChI=1S/C14H26N2O5.C9H18N2O3.ClH/c1-11(15-13(18)21-14(2,3)4)12(17)20-10-7-16-5-8-19-9-6-16;1-8(10)9(12)14-7-4-11-2-5-13-6-3-11;/h11H,5-10H2,1-4H3,(H,15,18);8H,2-7,10H2,1H3;1H/t11-;8-;/m00./s1
InChIKeyCHSVQASARULNSP-IMSUZSGZSA-N
XLogP0.41
TPSA141.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.09
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride with MolForge

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Related Compounds

[4-[(2S,3R)-3-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18659529
[4-[3-[4-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20088611
[4-[3-(3,5-Dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54079022
[4-[(2S,3R)-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54154688
[4-[3-[4-[[2-[(2-Methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54154689
[4-[3-(3,5-Dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 54167362
[4-[3-(3,5-Dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54300505
Ethyl([1,4']bipiperidinyl-4-yl-tert-butoxycarbonyl-amino)-acetate
CID 57807378
2-morpholin-4-ylethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70817853
2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70818235
tert-butyl N-ethyl-N-[3-[3-(morpholine-4-carbonyl)piperazin-1-yl]propyl]carbamate
CID 71043584
2-Morpholin-4-ylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77928240

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The IUPAC name of 2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (CID 163678162) is 2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.
What is the SMILES notation for 2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The canonical SMILES for 2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is C[C@H](N)C(=O)OCCN1CCOCC1.C[C@H](NC(=O)OC(C)(C)C)C(=O)OCCN1CCOCC1.Cl.
What is the InChIKey of 2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The InChIKey is CHSVQASARULNSP-IMSUZSGZSA-N. The full InChI is InChI=1S/C14H26N2O5.C9H18N2O3.ClH/c1-11(15-13(18)21-14(2,3)4)12(17)20-10-7-16-5-8-19-9-6-16;1-8(10)9(12)14-7-4-11-2-5-13-6-3-11;/h11H,5-10H2,1-4H3,(H,15,18);8H,2-7,10H2,1H3;1H/t11-;8-;/m00./s1.
What are the key properties of 2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride has a molecular weight of 541.09 g/mol, XLogP of 0.41, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is sourced from PubChem (CID 163678162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).