(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate

C17H27N3O6 — CID 164671306

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCC[C@H](NC(=O)[C@@H]([NH3+])COC(=O)C(=C)C)C(=O)[O-]
InChIInChI=1S/C17H27N3O6/c1-10(2)14(21)19-8-6-5-7-13(16(23)24)20-15(22)12(18)9-26-17(25)11(3)4/h12-13H,1,3,5-9,18H2,2,4H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1
InChIKeyLOWCGELNBSCXFX-STQMWFEESA-N
MW369.42 g/mol
LogP-2.19
Rot. Bonds12

About (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate

(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate (PubChem CID 164671306) has the molecular formula C17H27N3O6 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
PubChem CID164671306
Molecular FormulaC17H27N3O6
Molecular Weight369.42 g/mol
Exact Mass369.19
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)NCCCC[C@H](NC(=O)[C@@H]([NH3+])COC(=O)C(=C)C)C(=O)[O-]
InChIInChI=1S/C17H27N3O6/c1-10(2)14(21)19-8-6-5-7-13(16(23)24)20-15(22)12(18)9-26-17(25)11(3)4/h12-13H,1,3,5-9,18H2,2,4H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1
InChIKeyLOWCGELNBSCXFX-STQMWFEESA-N
XLogP-2.19
TPSA152.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 5-2.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668953
(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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 164668955
2-[[2-(Methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate
CID 58225448
methyl (2S)-2-[bis(2-ethoxy-2-oxoethyl)amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 59041184
Prop-2-enyl 2-[[3-methoxy-2-(propanoylamino)propanoyl]amino]-5-oxohexanoate
CID 59064977
[6-[2-(2-Methylprop-2-enoyloxy)ethylamino]-6-oxohexyl] 2-methylprop-2-enoate
CID 87747962
[2-(Octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate
CID 126747625
Ethane;methane;methyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate
CID 142989223
Ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane
CID 142989227
Ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane
CID 142989236
(2S)-2-[[(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 164671309

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate (CID 164671306) is (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate is C=C(C)C(=O)NCCCC[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]-6-(2-methylprop-2-enoylamino)hexanoate?
The InChIKey is LOWCGELNBSCXFX-STQMWFEESA-N. The full InChI is InChI=1S/C17H27N3O6/c1-10(2)14(21)19-8-6-5-7-13(16(23)24)20-15(22)12(18)9-26-17(25)11(3)4/h12-13H,1,3,5-9,18H2,2,4H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate has a molecular weight of 369.42 g/mol, XLogP of -2.19, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate is sourced from PubChem (CID 164671306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).