(2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate

C16H23N3O8 — CID 164671312

IUPAC(2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
SMILESC=C(C)C(=O)OC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])COC(=O)C(=C)C)C(=O)[O-]
InChIInChI=1S/C16H23N3O8/c1-8(2)15(24)26-6-10(17)13(21)18-5-12(20)19-11(14(22)23)7-27-16(25)9(3)4/h10-11H,1,3,5-7,17H2,2,4H3,(H,18,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1
InChIKeyLMBYZYCLKBVZPZ-QWRGUYRKSA-N
MW385.37 g/mol
LogP-3.81
Rot. Bonds11

About (2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate

(2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate (PubChem CID 164671312) has the molecular formula C16H23N3O8 and a molecular weight of 385.37 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
PubChem CID164671312
Molecular FormulaC16H23N3O8
Molecular Weight385.37 g/mol
Exact Mass385.15
IUPAC Name(2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
SMILESC=C(C)C(=O)OC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])COC(=O)C(=C)C)C(=O)[O-]
InChIInChI=1S/C16H23N3O8/c1-8(2)15(24)26-6-10(17)13(21)18-5-12(20)19-11(14(22)23)7-27-16(25)9(3)4/h10-11H,1,3,5-7,17H2,2,4H3,(H,18,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1
InChIKeyLMBYZYCLKBVZPZ-QWRGUYRKSA-N
XLogP-3.81
TPSA178.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 5-3.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
CID 164671299
(2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
CID 164671308
[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 164668958
[3-[[2-(2-Methoxyethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 20643843
[3-[[1-[2-(Dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659230
2-(Dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate
CID 20659231
[3-[[2-[2-(Diethylamino)ethoxy]-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659287
[3-[[2-[2-(Dimethylamino)ethoxy]-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659298
2-(2-Acetamido-3-aminopropanoyl)oxyethyl 2-methylprop-2-enoate
CID 22558281
Serine, N-(2-methyl-1-oxo-2-propen-1-yl)glycylglycylglycyl-O-ethyl-3-oxo-, ethyl ester
CID 46833859
2-[[2-[3-[[2-[2-(2-Methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]amino]pentylamino]-2-oxoacetyl]amino]ethyl 2-methylprop-2-enoate
CID 57998416
2-[3-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl 2-methylprop-2-enoate
CID 59511018

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate (CID 164671312) is (2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate is C=C(C)C(=O)OC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])COC(=O)C(=C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate?
The InChIKey is LMBYZYCLKBVZPZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H23N3O8/c1-8(2)15(24)26-6-10(17)13(21)18-5-12(20)19-11(14(22)23)7-27-16(25)9(3)4/h10-11H,1,3,5-7,17H2,2,4H3,(H,18,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate?
(2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate has a molecular weight of 385.37 g/mol, XLogP of -3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate is sourced from PubChem (CID 164671312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).