ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C13H25NO4 — CID 157026850

IUPACethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCOC(=O)CC[C@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-6-10(8-9-11(15)17-7-2)14-12(16)18-13(3,4)5/h10H,6-9H2,1-5H3,(H,14,16)/t10-/m0/s1
InChIKeyBUSZBFLICYKHPQ-JTQLQIEISA-N
MW259.35 g/mol
LogP2.63
Rot. Bonds6

About ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 157026850) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID157026850
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nameethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCOC(=O)CC[C@H](CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-6-10(8-9-11(15)17-7-2)14-12(16)18-13(3,4)5/h10H,6-9H2,1-5H3,(H,14,16)/t10-/m0/s1
InChIKeyBUSZBFLICYKHPQ-JTQLQIEISA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4R)-5-(4-methylphenyl)sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 126640109
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 15674439
ethyl 5-hydroxy-4-(methoxycarbonylamino)pentanoate
CID 71749117
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate
CID 142913941
(3S)-6-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 162371906
ethyl 4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 123550567
tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 12807306

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 157026850) is ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCOC(=O)CC[C@H](CC)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is BUSZBFLICYKHPQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25NO4/c1-6-10(8-9-11(15)17-7-2)14-12(16)18-13(3,4)5/h10H,6-9H2,1-5H3,(H,14,16)/t10-/m0/s1.
What are the key properties of ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 259.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 157026850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).