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

C14H20N2O7 — CID 164671299

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
SMILESC=C(C)C(=O)OC[C@H](NC(=O)[C@@H]([NH3+])COC(=O)C(=C)C)C(=O)[O-]
InChIInChI=1S/C14H20N2O7/c1-7(2)13(20)22-5-9(15)11(17)16-10(12(18)19)6-23-14(21)8(3)4/h9-10H,1,3,5-6,15H2,2,4H3,(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyXCRQURMEPRHMPO-UWVGGRQHSA-N
MW328.32 g/mol
LogP-2.93
Rot. Bonds9

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

(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate (PubChem CID 164671299) has the molecular formula C14H20N2O7 and a molecular weight of 328.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
PubChem CID164671299
Molecular FormulaC14H20N2O7
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
SMILESC=C(C)C(=O)OC[C@H](NC(=O)[C@@H]([NH3+])COC(=O)C(=C)C)C(=O)[O-]
InChIInChI=1S/C14H20N2O7/c1-7(2)13(20)22-5-9(15)11(17)16-10(12(18)19)6-23-14(21)8(3)4/h9-10H,1,3,5-6,15H2,2,4H3,(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyXCRQURMEPRHMPO-UWVGGRQHSA-N
XLogP-2.93
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 5-2.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
CID 164671312
[3-[[2-(1-Methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 20643829
[3-[[2-(1-Methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 20643839
[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-(1-Ethoxyethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659240
[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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate (CID 164671299) is (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate is C=C(C)C(=O)OC[C@H](NC(=O)[C@@H]([NH3+])COC(=O)C(=C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate?
The InChIKey is XCRQURMEPRHMPO-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H20N2O7/c1-7(2)13(20)22-5-9(15)11(17)16-10(12(18)19)6-23-14(21)8(3)4/h9-10H,1,3,5-6,15H2,2,4H3,(H,16,17)(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate has a molecular weight of 328.32 g/mol, XLogP of -2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate is sourced from PubChem (CID 164671299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).