methyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate

C18H26N2O6 — CID 138963976

IUPACmethyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate
SMILESCOC(=O)C[C@H](NOCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O6/c1-18(2,3)26-16(22)11-19-17(23)14(10-15(21)24-4)20-25-12-13-8-6-5-7-9-13/h5-9,14,20H,10-12H2,1-4H3,(H,19,23)/t14-/m0/s1
InChIKeyBKUPLKSTNFSFTC-AWEZNQCLSA-N
MW366.41 g/mol
LogP1.10
Rot. Bonds9

About methyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate

methyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate (PubChem CID 138963976) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is methyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate
PubChem CID138963976
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Namemethyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate
SMILESCOC(=O)C[C@H](NOCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O6/c1-18(2,3)26-16(22)11-19-17(23)14(10-15(21)24-4)20-25-12-13-8-6-5-7-9-13/h5-9,14,20H,10-12H2,1-4H3,(H,19,23)/t14-/m0/s1
InChIKeyBKUPLKSTNFSFTC-AWEZNQCLSA-N
XLogP1.10
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
tert-butyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
CID 90850485
methyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 129175426
tert-butyl (3R)-4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 69075784
tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 69075780
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate
CID 139618755
methyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylmethoxypropanoate
CID 67023671
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate?
The IUPAC name of methyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate (CID 138963976) is methyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate.
What is the SMILES notation for methyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate?
The canonical SMILES for methyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate is COC(=O)C[C@H](NOCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate?
The InChIKey is BKUPLKSTNFSFTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-18(2,3)26-16(22)11-19-17(23)14(10-15(21)24-4)20-25-12-13-8-6-5-7-9-13/h5-9,14,20H,10-12H2,1-4H3,(H,19,23)/t14-/m0/s1.
What are the key properties of methyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate?
methyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate has a molecular weight of 366.41 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate is sourced from PubChem (CID 138963976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).