(2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate

C17H26N2O6 — CID 165386922

IUPAC(2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate
SMILESC=C(C)C(=C)OC[C@H](NC(=O)[C@H](COC(=O)C(=C)C)[NH+](C)C)C(=O)[O-]
InChIInChI=1S/C17H26N2O6/c1-10(2)12(5)24-8-13(16(21)22)18-15(20)14(19(6)7)9-25-17(23)11(3)4/h13-14H,1,3,5,8-9H2,2,4,6-7H3,(H,18,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyZUNMDZHDSBOBCY-KBPBESRZSA-N
MW354.40 g/mol
LogP-2.04
Rot. Bonds11

About (2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate

(2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate (PubChem CID 165386922) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate
PubChem CID165386922
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name(2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate
SMILESC=C(C)C(=C)OC[C@H](NC(=O)[C@H](COC(=O)C(=C)C)[NH+](C)C)C(=O)[O-]
InChIInChI=1S/C17H26N2O6/c1-10(2)12(5)24-8-13(16(21)22)18-15(20)14(19(6)7)9-25-17(23)11(3)4/h13-14H,1,3,5,8-9H2,2,4,6-7H3,(H,18,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyZUNMDZHDSBOBCY-KBPBESRZSA-N
XLogP-2.04
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 5-2.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate with MolForge

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Related Compounds

zinc bis(2-methyl-3-(2-methylprop-2-enoyloxy)propanoate)
CID 160963047
3-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)propanoate
CID 122612020
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
(2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate
CID 165386980
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
[3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate
CID 101442825
(2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 164671313
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
triethyl(2-methylprop-2-enoyloxymethyl)phosphanium
CID 18683050
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
N,N-dimethylmethanamine;2-hydroxypropyl 2-methylprop-2-enoate;hydrochloride
CID 87121753

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate?
The IUPAC name of (2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate (CID 165386922) is (2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate is C=C(C)C(=C)OC[C@H](NC(=O)[C@H](COC(=O)C(=C)C)[NH+](C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate?
The InChIKey is ZUNMDZHDSBOBCY-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-10(2)12(5)24-8-13(16(21)22)18-15(20)14(19(6)7)9-25-17(23)11(3)4/h13-14H,1,3,5,8-9H2,2,4,6-7H3,(H,18,20)(H,21,22)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate?
(2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate has a molecular weight of 354.40 g/mol, XLogP of -2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(dimethylazaniumyl)-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(3-methylbuta-1,3-dien-2-yloxy)propanoate is sourced from PubChem (CID 165386922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).