(E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid

C15H27NO5 — CID 88634726

IUPAC(E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid
SMILESC/C=C/C[C@H](C)[C@H](O)[C@@H](NCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H27NO5/c1-6-7-8-10(2)13(18)12(14(19)20)16-9-11(17)21-15(3,4)5/h6-7,10,12-13,16,18H,8-9H2,1-5H3,(H,19,20)/b7-6+/t10-,12+,13-/m0/s1
InChIKeyOFOKHBVAFDNWBF-AOLDVRMKSA-N
MW301.38 g/mol
LogP1.33
Rot. Bonds8

About (E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid

(E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid (PubChem CID 88634726) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is (E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid.

Molecular Properties

Compound Name(E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid
PubChem CID88634726
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name(E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid
SMILESC/C=C/C[C@H](C)[C@H](O)[C@@H](NCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H27NO5/c1-6-7-8-10(2)13(18)12(14(19)20)16-9-11(17)21-15(3,4)5/h6-7,10,12-13,16,18H,8-9H2,1-5H3,(H,19,20)/b7-6+/t10-,12+,13-/m0/s1
InChIKeyOFOKHBVAFDNWBF-AOLDVRMKSA-N
XLogP1.33
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid with MolForge

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Related Compounds

methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate
CID 15735829
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid
CID 87606931
(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid
CID 5282047
tert-butyl 2-(but-3-yn-2-ylamino)acetate
CID 114416604
(E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid
CID 20820807
(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 5289446
(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-sulfanylhex-5-enoic acid
CID 141027506
tert-butyl 2-(2-hydroxypropanoylamino)acetate
CID 169085959
methyl (3R)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54023912
2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]octanedioic acid
CID 91497944
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hex-5-enoic acid
CID 134694759
(E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid
CID 155352131

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid?
The IUPAC name of (E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid (CID 88634726) is (E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid.
What is the SMILES notation for (E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid?
The canonical SMILES for (E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid is C/C=C/C[C@H](C)[C@H](O)[C@@H](NCC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid?
The InChIKey is OFOKHBVAFDNWBF-AOLDVRMKSA-N. The full InChI is InChI=1S/C15H27NO5/c1-6-7-8-10(2)13(18)12(14(19)20)16-9-11(17)21-15(3,4)5/h6-7,10,12-13,16,18H,8-9H2,1-5H3,(H,19,20)/b7-6+/t10-,12+,13-/m0/s1.
What are the key properties of (E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid?
(E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid has a molecular weight of 301.38 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S,4S)-3-hydroxy-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oct-6-enoic acid is sourced from PubChem (CID 88634726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).