methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C13H25NO5 — CID 10891099

IUPACmethyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO5/c1-8(2)11(9(15)7-10(16)18-6)14-12(17)19-13(3,4)5/h8-9,11,15H,7H2,1-6H3,(H,14,17)/t9-,11-/m0/s1
InChIKeyBXCPYVYTJUUMQM-ONGXEEELSA-N
MW275.34 g/mol
LogP1.46
Rot. Bonds5

About methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 10891099) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID10891099
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Namemethyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO5/c1-8(2)11(9(15)7-10(16)18-6)14-12(17)19-13(3,4)5/h8-9,11,15H,7H2,1-6H3,(H,14,17)/t9-,11-/m0/s1
InChIKeyBXCPYVYTJUUMQM-ONGXEEELSA-N
XLogP1.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Related Compounds

tert-butyl N-[(3S,4R)-4-hydroxy-2,7,7-trimethyl-6-oxooctan-3-yl]carbamate
CID 6917568
methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18607834
tert-butyl N-[(3R)-2-amino-4-methylpentan-3-yl]carbamate
CID 83350039
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56636219
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 72761181
tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate
CID 11322160
tert-butyl N-[(1S,2S,3S)-1,2-dihydroxy-4-methyl-1-[(2S)-pyrrolidin-2-yl]pentan-3-yl]carbamate
CID 101346841
tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073
methyl (3R)-4-methyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]pentanoate
CID 102173101

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 10891099) is methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is BXCPYVYTJUUMQM-ONGXEEELSA-N. The full InChI is InChI=1S/C13H25NO5/c1-8(2)11(9(15)7-10(16)18-6)14-12(17)19-13(3,4)5/h8-9,11,15H,7H2,1-6H3,(H,14,17)/t9-,11-/m0/s1.
What are the key properties of methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 275.34 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 10891099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).