[(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium

C17H28N3O6+ — CID 165386926

IUPAC[(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium
SMILESC=C(C)C(=O)NCCCC[C@H]([NH3+])C(=O)N[C@@H](COC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C17H27N3O6/c1-10(2)14(21)19-8-6-5-7-12(18)15(22)20-13(16(23)24)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)/p+1/t12-,13-/m0/s1
InChIKeyALEQZARMPUKJHC-STQMWFEESA-O
MW370.43 g/mol
LogP-0.85
Rot. Bonds12

About [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium

[(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium (PubChem CID 165386926) has the molecular formula C17H28N3O6+ and a molecular weight of 370.43 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium
PubChem CID165386926
Molecular FormulaC17H28N3O6+
Molecular Weight370.43 g/mol
Exact Mass370.20
IUPAC Name[(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium
SMILESC=C(C)C(=O)NCCCC[C@H]([NH3+])C(=O)N[C@@H](COC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C17H27N3O6/c1-10(2)14(21)19-8-6-5-7-12(18)15(22)20-13(16(23)24)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)/p+1/t12-,13-/m0/s1
InChIKeyALEQZARMPUKJHC-STQMWFEESA-O
XLogP-0.85
TPSA149.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium?
The IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium (CID 165386926) is [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium is C=C(C)C(=O)NCCCC[C@H]([NH3+])C(=O)N[C@@H](COC(=O)C(=C)C)C(=O)O.
What is the InChIKey of [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium?
The InChIKey is ALEQZARMPUKJHC-STQMWFEESA-O. The full InChI is InChI=1S/C17H27N3O6/c1-10(2)14(21)19-8-6-5-7-12(18)15(22)20-13(16(23)24)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)/p+1/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium?
[(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium has a molecular weight of 370.43 g/mol, XLogP of -0.85, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-6-(2-methylprop-2-enoylamino)-1-oxohexan-2-yl]azanium is sourced from PubChem (CID 165386926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).