2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C19H27NO7 — CID 146425299

IUPAC2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOC(=O)CCCCOc1ccccc1C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H27NO7/c1-19(2,3)27-18(24)20-16(17(22)23)13-9-5-6-10-14(13)26-12-8-7-11-15(21)25-4/h5-6,9-10,16H,7-8,11-12H2,1-4H3,(H,20,24)(H,22,23)
InChIKeyFBSJTNMAGYLSHQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.06
Rot. Bonds9

About 2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 146425299) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID146425299
Molecular FormulaC19H27NO7
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Name2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOC(=O)CCCCOc1ccccc1C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H27NO7/c1-19(2,3)27-18(24)20-16(17(22)23)13-9-5-6-10-14(13)26-12-8-7-11-15(21)25-4/h5-6,9-10,16H,7-8,11-12H2,1-4H3,(H,20,24)(H,22,23)
InChIKeyFBSJTNMAGYLSHQ-UHFFFAOYSA-N
XLogP3.06
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 12508747
[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate
CID 95772717
methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate
CID 55189877
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 24903485
icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 171611758
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
2-(2-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 79973080
(2R,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176473
(2S,3S)-2-hydroxy-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762358
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853
tert-butyl N-[(1S)-1-[2-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]ethyl]carbamate
CID 136584911

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 146425299) is 2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is COC(=O)CCCCOc1ccccc1C(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is FBSJTNMAGYLSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO7/c1-19(2,3)27-18(24)20-16(17(22)23)13-9-5-6-10-14(13)26-12-8-7-11-15(21)25-4/h5-6,9-10,16H,7-8,11-12H2,1-4H3,(H,20,24)(H,22,23).
What are the key properties of 2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 381.43 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 146425299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).