tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate

C13H27NO3 — CID 126961489

IUPACtert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate
SMILESCC[C@H](C)[C@H](N)[C@H](CC(=O)OC(C)(C)C)OC
InChIInChI=1S/C13H27NO3/c1-7-9(2)12(14)10(16-6)8-11(15)17-13(3,4)5/h9-10,12H,7-8,14H2,1-6H3/t9-,10-,12-/m0/s1
InChIKeyYVLYJUOMVQYWIL-NHCYSSNCSA-N
MW245.36 g/mol
LogP2.11
Rot. Bonds6

About tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate

tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate (PubChem CID 126961489) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate.

Molecular Properties

Compound Nametert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate
PubChem CID126961489
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nametert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate
SMILESCC[C@H](C)[C@H](N)[C@H](CC(=O)OC(C)(C)C)OC
InChIInChI=1S/C13H27NO3/c1-7-9(2)12(14)10(16-6)8-11(15)17-13(3,4)5/h9-10,12H,7-8,14H2,1-6H3/t9-,10-,12-/m0/s1
InChIKeyYVLYJUOMVQYWIL-NHCYSSNCSA-N
XLogP2.11
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate with MolForge

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Related Compounds

tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride
CID 14730240
tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate
CID 89318075
tert-butyl (3R)-3-methoxy-4-(methylamino)pentanoate
CID 59021635
tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate
CID 89318052
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209
tert-butyl (3R)-3-methylpentanoate
CID 158245009
ethyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoate
CID 118543734
tert-butyl 3,3-diaminopropanoate
CID 57031897
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate
CID 155120910
tert-butyl 4-amino-3-methoxybutanoate
CID 102921115
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate?
The IUPAC name of tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate (CID 126961489) is tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate.
What is the SMILES notation for tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate?
The canonical SMILES for tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate is CC[C@H](C)[C@H](N)[C@H](CC(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate?
The InChIKey is YVLYJUOMVQYWIL-NHCYSSNCSA-N. The full InChI is InChI=1S/C13H27NO3/c1-7-9(2)12(14)10(16-6)8-11(15)17-13(3,4)5/h9-10,12H,7-8,14H2,1-6H3/t9-,10-,12-/m0/s1.
What are the key properties of tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate?
tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate has a molecular weight of 245.36 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate is sourced from PubChem (CID 126961489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).