1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate

C14H18ClNO5 — CID 139561746

IUPAC1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(O)cc1Cl)C(=O)ON
InChIInChI=1S/C14H18ClNO5/c1-14(2,3)20-12(18)10(13(19)21-16)6-8-4-5-9(17)7-11(8)15/h4-5,7,10,17H,6,16H2,1-3H3
InChIKeyGKSYHGZTEVHLLP-UHFFFAOYSA-N
MW315.75 g/mol
LogP1.96
Rot. Bonds4

About 1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate

1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate (PubChem CID 139561746) has the molecular formula C14H18ClNO5 and a molecular weight of 315.75 g/mol. Its IUPAC name is 1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Name1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate
PubChem CID139561746
Molecular FormulaC14H18ClNO5
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(O)cc1Cl)C(=O)ON
InChIInChI=1S/C14H18ClNO5/c1-14(2,3)20-12(18)10(13(19)21-16)6-8-4-5-9(17)7-11(8)15/h4-5,7,10,17H,6,16H2,1-3H3
InChIKeyGKSYHGZTEVHLLP-UHFFFAOYSA-N
XLogP1.96
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383
tert-butyl N-[(2S)-1-amino-3-(2-chloro-4-hydroxyphenyl)propan-2-yl]carbamate
CID 139568859
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate
CID 167733258
(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666109
(2R,3R)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383619
(2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383620
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 138718458
tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279820
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328

Frequently Asked Questions

What is the IUPAC name of 1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate?
The IUPAC name of 1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate (CID 139561746) is 1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate.
What is the SMILES notation for 1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate?
The canonical SMILES for 1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate is CC(C)(C)OC(=O)C(Cc1ccc(O)cc1Cl)C(=O)ON.
What is the InChIKey of 1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate?
The InChIKey is GKSYHGZTEVHLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5/c1-14(2,3)20-12(18)10(13(19)21-16)6-8-4-5-9(17)7-11(8)15/h4-5,7,10,17H,6,16H2,1-3H3.
What are the key properties of 1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate?
1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate has a molecular weight of 315.75 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate is sourced from PubChem (CID 139561746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).