benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate

C20H29NO5 — CID 59680880

IUPACbenzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
SMILESCC(C(=O)OCc1ccccc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H29NO5/c1-13(2)16(21-19(24)26-20(4,5)6)17(22)14(3)18(23)25-12-15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3,(H,21,24)/t14?,16-/m0/s1
InChIKeyIZAQIYXNCRFOHO-WMCAAGNKSA-N
MW363.45 g/mol
LogP3.48
Rot. Bonds7

About benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate

benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate (PubChem CID 59680880) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate.

Molecular Properties

Compound Namebenzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
PubChem CID59680880
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Namebenzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
SMILESCC(C(=O)OCc1ccccc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H29NO5/c1-13(2)16(21-19(24)26-20(4,5)6)17(22)14(3)18(23)25-12-15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3,(H,21,24)/t14?,16-/m0/s1
InChIKeyIZAQIYXNCRFOHO-WMCAAGNKSA-N
XLogP3.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379046
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate
CID 46216918
2-(phenylmethoxycarbonylamino)ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166063098
benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate
CID 10863659
benzyl 2-cyclopropyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
CID 11795522
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 138971516
tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
CID 21219327
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate?
The IUPAC name of benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate (CID 59680880) is benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate.
What is the SMILES notation for benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate?
The canonical SMILES for benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate is CC(C(=O)OCc1ccccc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate?
The InChIKey is IZAQIYXNCRFOHO-WMCAAGNKSA-N. The full InChI is InChI=1S/C20H29NO5/c1-13(2)16(21-19(24)26-20(4,5)6)17(22)14(3)18(23)25-12-15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3,(H,21,24)/t14?,16-/m0/s1.
What are the key properties of benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate?
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate has a molecular weight of 363.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate is sourced from PubChem (CID 59680880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).