5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid

C15H20N2O5 — CID 56816642

IUPAC5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOC(=O)Nc1cccc(NC(=O)CC(C)(C)CC(=O)O)c1
InChIInChI=1S/C15H20N2O5/c1-15(2,9-13(19)20)8-12(18)16-10-5-4-6-11(7-10)17-14(21)22-3/h4-7H,8-9H2,1-3H3,(H,16,18)(H,17,21)(H,19,20)
InChIKeyNUGLOLOHZGVRHF-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.69
Rot. Bonds6

About 5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid

5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 56816642) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID56816642
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOC(=O)Nc1cccc(NC(=O)CC(C)(C)CC(=O)O)c1
InChIInChI=1S/C15H20N2O5/c1-15(2,9-13(19)20)8-12(18)16-10-5-4-6-11(7-10)17-14(21)22-3/h4-7H,8-9H2,1-3H3,(H,16,18)(H,17,21)(H,19,20)
InChIKeyNUGLOLOHZGVRHF-UHFFFAOYSA-N
XLogP2.69
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119133863
2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794
5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 60699322
methyl N-[3-(4-phenylbutanoylamino)phenyl]carbamate
CID 60533219
5-(5-acetamido-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 27155299
methyl N-[3-(2,2-dimethylpropyl)phenyl]carbamate
CID 149287034
methyl N-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]phenyl]carbamate
CID 60533156
methyl N-[3-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]carbamate
CID 60927446
5-[3-(1-ethyltetrazol-5-yl)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119137389
5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119137875
5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62935420
methyl N-[3-(2-aminobutanoylamino)phenyl]carbamate
CID 54862261

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid (CID 56816642) is 5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid is COC(=O)Nc1cccc(NC(=O)CC(C)(C)CC(=O)O)c1.
What is the InChIKey of 5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is NUGLOLOHZGVRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-15(2,9-13(19)20)8-12(18)16-10-5-4-6-11(7-10)17-14(21)22-3/h4-7H,8-9H2,1-3H3,(H,16,18)(H,17,21)(H,19,20).
What are the key properties of 5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid?
5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 56816642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).