tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate

C18H27NO6 — CID 141053861

IUPACtert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOCOCCC(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO6/c1-18(2,3)25-16(20)15(10-11-23-13-22-4)19-17(21)24-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,19,21)
InChIKeyRIDCFBUZSFCRRK-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.63
Rot. Bonds9

About tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate

tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 141053861) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID141053861
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Nametert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOCOCCC(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO6/c1-18(2,3)25-16(20)15(10-11-23-13-22-4)19-17(21)24-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,19,21)
InChIKeyRIDCFBUZSFCRRK-UHFFFAOYSA-N
XLogP2.63
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 67681906
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 98008795
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate (CID 141053861) is tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate is COCOCCC(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is RIDCFBUZSFCRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c1-18(2,3)25-16(20)15(10-11-23-13-22-4)19-17(21)24-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate?
tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 353.42 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 141053861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).