methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate

C18H35NO4 — CID 148647459

IUPACmethyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
SMILESCC[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)OC)OC)C(C)C
InChIInChI=1S/C18H35NO4/c1-9-13(5)17(15(22-7)11-16(20)23-8)19(6)18(21)14(10-2)12(3)4/h12-15,17H,9-11H2,1-8H3/t13-,14-,15+,17-/m0/s1
InChIKeyNLGBXIHOWLQOKV-MPTYRVRUSA-N
MW329.48 g/mol
LogP3.12
Rot. Bonds10

About methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate

methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate (PubChem CID 148647459) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate.

Molecular Properties

Compound Namemethyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
PubChem CID148647459
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Namemethyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
SMILESCC[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)OC)OC)C(C)C
InChIInChI=1S/C18H35NO4/c1-9-13(5)17(15(22-7)11-16(20)23-8)19(6)18(21)14(10-2)12(3)4/h12-15,17H,9-11H2,1-8H3/t13-,14-,15+,17-/m0/s1
InChIKeyNLGBXIHOWLQOKV-MPTYRVRUSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate with MolForge

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Related Compounds

3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(methylamino)butanoyl]amino]heptanamide
CID 135182285
(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoic acid
CID 164953869
tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 10390669
(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 130377255
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 142406782
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 146429033
(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
CID 10599379
N-[(5S)-3-methoxy-5-methylheptan-4-yl]-N-methyl-2-(methylamino)propanamide
CID 59974258
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-ethyl-3-methoxy-5-methylheptanamide
CID 147189500
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 138546918
(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 134458776
[1-[[1-[(1-carboxy-2-methoxy-4-methylhexan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium
CID 20708606

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate?
The IUPAC name of methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate (CID 148647459) is methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate.
What is the SMILES notation for methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate?
The canonical SMILES for methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate is CC[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)OC)OC)C(C)C.
What is the InChIKey of methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate?
The InChIKey is NLGBXIHOWLQOKV-MPTYRVRUSA-N. The full InChI is InChI=1S/C18H35NO4/c1-9-13(5)17(15(22-7)11-16(20)23-8)19(6)18(21)14(10-2)12(3)4/h12-15,17H,9-11H2,1-8H3/t13-,14-,15+,17-/m0/s1.
What are the key properties of methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate?
methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate has a molecular weight of 329.48 g/mol, XLogP of 3.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate is sourced from PubChem (CID 148647459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).