tert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate

C14H18N2O5 — CID 139021061

IUPACtert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate
SMILESCC(C)(C)OC(=O)c1cc(NC(=O)CC(N)=O)ccc1O
InChIInChI=1S/C14H18N2O5/c1-14(2,3)21-13(20)9-6-8(4-5-10(9)17)16-12(19)7-11(15)18/h4-6,17H,7H2,1-3H3,(H2,15,18)(H,16,19)
InChIKeyHTUUVRPWICIWJM-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.16
Rot. Bonds4

About tert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate

tert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate (PubChem CID 139021061) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is tert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate.

Molecular Properties

Compound Nametert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate
PubChem CID139021061
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Nametert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate
SMILESCC(C)(C)OC(=O)c1cc(NC(=O)CC(N)=O)ccc1O
InChIInChI=1S/C14H18N2O5/c1-14(2,3)21-13(20)9-6-8(4-5-10(9)17)16-12(19)7-11(15)18/h4-6,17H,7H2,1-3H3,(H2,15,18)(H,16,19)
InChIKeyHTUUVRPWICIWJM-UHFFFAOYSA-N
XLogP1.16
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 121000540
tert-butyl N-(3-acetyl-4-hydroxyphenyl)carbamate
CID 18782933
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
CID 71111006
CID 71111006
tert-butyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate
CID 137357211
ethyl 5-[(2-cyanoacetyl)amino]-2-hydroxybenzoate
CID 122149816
tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate
CID 91661071
2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 16777039
tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate
CID 72566185
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
N'-[4-(trifluoromethoxy)phenyl]propanediamide
CID 140529911
5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43170102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate?
The IUPAC name of tert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate (CID 139021061) is tert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate.
What is the SMILES notation for tert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate?
The canonical SMILES for tert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate is CC(C)(C)OC(=O)c1cc(NC(=O)CC(N)=O)ccc1O.
What is the InChIKey of tert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate?
The InChIKey is HTUUVRPWICIWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(2,3)21-13(20)9-6-8(4-5-10(9)17)16-12(19)7-11(15)18/h4-6,17H,7H2,1-3H3,(H2,15,18)(H,16,19).
What are the key properties of tert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate?
tert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate has a molecular weight of 294.31 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3-amino-3-oxopropanoyl)amino]-2-hydroxybenzoate is sourced from PubChem (CID 139021061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).