3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid

C18H27NO7 — CID 158624452

IUPAC3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)CCc1ccc(O)cc1.[2H]CC(C)(C)OC(=O)C(C(=O)O)C(C)N
InChIInChI=1S/C9H17NO4.C9H10O3/c1-5(10)6(7(11)12)8(13)14-9(2,3)4;10-8-4-1-7(2-5-8)3-6-9(11)12/h5-6H,10H2,1-4H3,(H,11,12);1-2,4-5,10H,3,6H2,(H,11,12)/i2D;
InChIKeyHYKKKGVHSRGMIO-YPAXDSTQSA-N
MW370.42 g/mol
LogP1.79
Rot. Bonds6

About 3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid

3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid (PubChem CID 158624452) has the molecular formula C18H27NO7 and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid
PubChem CID158624452
Molecular FormulaC18H27NO7
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)CCc1ccc(O)cc1.[2H]CC(C)(C)OC(=O)C(C(=O)O)C(C)N
InChIInChI=1S/C9H17NO4.C9H10O3/c1-5(10)6(7(11)12)8(13)14-9(2,3)4;10-8-4-1-7(2-5-8)3-6-9(11)12/h5-6H,10H2,1-4H3,(H,11,12);1-2,4-5,10H,3,6H2,(H,11,12)/i2D;
InChIKeyHYKKKGVHSRGMIO-YPAXDSTQSA-N
XLogP1.79
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl carbamate;3-(4-hydroxyphenyl)propanoic acid
CID 145067130
3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 118703205
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 822003
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid
CID 70088992
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
(2S)-3-amino-4-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 57349754
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid
CID 143560152
3-amino-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 150105030
(2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine
CID 67111402

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid (CID 158624452) is 3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid is O=C(O)CCc1ccc(O)cc1.[2H]CC(C)(C)OC(=O)C(C(=O)O)C(C)N.
What is the InChIKey of 3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is HYKKKGVHSRGMIO-YPAXDSTQSA-N. The full InChI is InChI=1S/C9H17NO4.C9H10O3/c1-5(10)6(7(11)12)8(13)14-9(2,3)4;10-8-4-1-7(2-5-8)3-6-9(11)12/h5-6H,10H2,1-4H3,(H,11,12);1-2,4-5,10H,3,6H2,(H,11,12)/i2D;.
What are the key properties of 3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid?
3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 370.42 g/mol, XLogP of 1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 158624452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).