benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C20H31NO4 — CID 138971516

IUPACbenzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C[C@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H31NO4/c1-14(2)17(21-19(23)25-20(4,5)6)12-15(3)18(22)24-13-16-10-8-7-9-11-16/h7-11,14-15,17H,12-13H2,1-6H3,(H,21,23)/t15?,17-/m0/s1
InChIKeyWRTPDDVPTISYDG-LWKPJOBUSA-N
MW349.47 g/mol
LogP4.31
Rot. Bonds7

About benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 138971516) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namebenzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID138971516
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Namebenzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C[C@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H31NO4/c1-14(2)17(21-19(23)25-20(4,5)6)12-15(3)18(22)24-13-16-10-8-7-9-11-16/h7-11,14-15,17H,12-13H2,1-6H3,(H,21,23)/t15?,17-/m0/s1
InChIKeyWRTPDDVPTISYDG-LWKPJOBUSA-N
XLogP4.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 59740969
benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate
CID 10863659

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 138971516) is benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C[C@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is WRTPDDVPTISYDG-LWKPJOBUSA-N. The full InChI is InChI=1S/C20H31NO4/c1-14(2)17(21-19(23)25-20(4,5)6)12-15(3)18(22)24-13-16-10-8-7-9-11-16/h7-11,14-15,17H,12-13H2,1-6H3,(H,21,23)/t15?,17-/m0/s1.
What are the key properties of benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 349.47 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 138971516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).