(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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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).