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[(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium

C20H33N2O9+ — CID 165386968

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium
SMILESC=C(C)C(=O)OCCCOC[C@H](NC(=O)[C@@H]([NH3+])COCCCOC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C20H32N2O9/c1-13(2)19(26)30-9-5-7-28-11-15(21)17(23)22-16(18(24)25)12-29-8-6-10-31-20(27)14(3)4/h15-16H,1,3,5-12,21H2,2,4H3,(H,22,23)(H,24,25)/p+1/t15-,16-/m0/s1
InChIKeyQBJXVNZMGUUXFW-HOTGVXAUSA-O
MW445.49 g/mol
LogP-0.78
Rot. Bonds17

About [(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium

[(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium (PubChem CID 165386968) has the molecular formula C20H33N2O9+ and a molecular weight of 445.49 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium
PubChem CID165386968
Molecular FormulaC20H33N2O9+
Molecular Weight445.49 g/mol
Exact Mass445.22
IUPAC Name[(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium
SMILESC=C(C)C(=O)OCCCOC[C@H](NC(=O)[C@@H]([NH3+])COCCCOC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C20H32N2O9/c1-13(2)19(26)30-9-5-7-28-11-15(21)17(23)22-16(18(24)25)12-29-8-6-10-31-20(27)14(3)4/h15-16H,1,3,5-12,21H2,2,4H3,(H,22,23)(H,24,25)/p+1/t15-,16-/m0/s1
InChIKeyQBJXVNZMGUUXFW-HOTGVXAUSA-O
XLogP-0.78
TPSA165.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium (CID 165386968) is [(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium is C=C(C)C(=O)OCCCOC[C@H](NC(=O)[C@@H]([NH3+])COCCCOC(=O)C(=C)C)C(=O)O.
What is the InChIKey of [(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium?
The InChIKey is QBJXVNZMGUUXFW-HOTGVXAUSA-O. The full InChI is InChI=1S/C20H32N2O9/c1-13(2)19(26)30-9-5-7-28-11-15(21)17(23)22-16(18(24)25)12-29-8-6-10-31-20(27)14(3)4/h15-16H,1,3,5-12,21H2,2,4H3,(H,22,23)(H,24,25)/p+1/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium?
[(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium has a molecular weight of 445.49 g/mol, XLogP of -0.78, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-carboxy-2-[3-(2-methylprop-2-enoyloxy)propoxy]ethyl]amino]-3-[3-(2-methylprop-2-enoyloxy)propoxy]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 165386968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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