(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid

C24H36N2O6 — CID 130380980

IUPAC(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C24H36N2O6/c1-16(2)10-8-6-7-9-11-21(27)25-15-18-12-13-19(20(14-18)31-5)32-24(30)26-22(17(3)4)23(28)29/h8,10,12-14,16-17,22H,6-7,9,11,15H2,1-5H3,(H,25,27)(H,26,30)(H,28,29)/b10-8+/t22-/m0/s1
InChIKeyJHLLTQRDPPFBPQ-RCHCNPRSSA-N
MW448.56 g/mol
LogP4.28
Rot. Bonds13

About (2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid

(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid (PubChem CID 130380980) has the molecular formula C24H36N2O6 and a molecular weight of 448.56 g/mol. Its IUPAC name is (2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
PubChem CID130380980
Molecular FormulaC24H36N2O6
Molecular Weight448.56 g/mol
Exact Mass448.26
IUPAC Name(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C24H36N2O6/c1-16(2)10-8-6-7-9-11-21(27)25-15-18-12-13-19(20(14-18)31-5)32-24(30)26-22(17(3)4)23(28)29/h8,10,12-14,16-17,22H,6-7,9,11,15H2,1-5H3,(H,25,27)(H,26,30)(H,28,29)/b10-8+/t22-/m0/s1
InChIKeyJHLLTQRDPPFBPQ-RCHCNPRSSA-N
XLogP4.28
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate
CID 130381089
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium
CID 130381086
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660
1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate
CID 130380983
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite
CID 145358669
1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 130381092

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid (CID 130380980) is (2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid?
The InChIKey is JHLLTQRDPPFBPQ-RCHCNPRSSA-N. The full InChI is InChI=1S/C24H36N2O6/c1-16(2)10-8-6-7-9-11-21(27)25-15-18-12-13-19(20(14-18)31-5)32-24(30)26-22(17(3)4)23(28)29/h8,10,12-14,16-17,22H,6-7,9,11,15H2,1-5H3,(H,25,27)(H,26,30)(H,28,29)/b10-8+/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid?
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid has a molecular weight of 448.56 g/mol, XLogP of 4.28, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 130380980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).