tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate

C18H33NO4 — CID 155120910

IUPACtert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate
SMILESC=CCC(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)OC(C)(C)C)OC
InChIInChI=1S/C18H33NO4/c1-9-11-15(20)19(7)17(13(3)10-2)14(22-8)12-16(21)23-18(4,5)6/h9,13-14,17H,1,10-12H2,2-8H3/t13-,14+,17-/m0/s1
InChIKeyDTTAFLZZXGBDPV-VBQJREDUSA-N
MW327.47 g/mol
LogP3.18
Rot. Bonds9

About tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate

tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate (PubChem CID 155120910) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate
PubChem CID155120910
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nametert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate
SMILESC=CCC(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)OC(C)(C)C)OC
InChIInChI=1S/C18H33NO4/c1-9-11-15(20)19(7)17(13(3)10-2)14(22-8)12-16(21)23-18(4,5)6/h9,13-14,17H,1,10-12H2,2-8H3/t13-,14+,17-/m0/s1
InChIKeyDTTAFLZZXGBDPV-VBQJREDUSA-N
XLogP3.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoate
CID 118543734
tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate
CID 89318075
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
tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 10390669
tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate
CID 126961489
4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid
CID 145301841
tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate
CID 89318052
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride
CID 14730240
formic acid;N-(3-methoxy-5-methylheptan-4-yl)-N,3-dimethylbutanamide
CID 144871353
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate
CID 118577819
methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 148647459
tert-butyl (3R)-3-methoxy-4-(methylamino)pentanoate
CID 59021635

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate?
The IUPAC name of tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate (CID 155120910) is tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate.
What is the SMILES notation for tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate?
The canonical SMILES for tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate is C=CCC(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate?
The InChIKey is DTTAFLZZXGBDPV-VBQJREDUSA-N. The full InChI is InChI=1S/C18H33NO4/c1-9-11-15(20)19(7)17(13(3)10-2)14(22-8)12-16(21)23-18(4,5)6/h9,13-14,17H,1,10-12H2,2-8H3/t13-,14+,17-/m0/s1.
What are the key properties of tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate?
tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate has a molecular weight of 327.47 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate is sourced from PubChem (CID 155120910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).