2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid

C16H21NO4 — CID 120688109

IUPAC2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid
SMILESCc1ccc(NC(=O)C(C)C2CCOCC2)cc1C(=O)O
InChIInChI=1S/C16H21NO4/c1-10-3-4-13(9-14(10)16(19)20)17-15(18)11(2)12-5-7-21-8-6-12/h3-4,9,11-12H,5-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLBMNNLAHWYXARV-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.69
Rot. Bonds4

About 2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid

2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid (PubChem CID 120688109) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid
PubChem CID120688109
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid
SMILESCc1ccc(NC(=O)C(C)C2CCOCC2)cc1C(=O)O
InChIInChI=1S/C16H21NO4/c1-10-3-4-13(9-14(10)16(19)20)17-15(18)11(2)12-5-7-21-8-6-12/h3-4,9,11-12H,5-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLBMNNLAHWYXARV-UHFFFAOYSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(oxan-4-yl)propanoylamino]benzoic acid
CID 120684653
5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-2-methyl-N-propan-2-ylbenzamide;hydrochloride
CID 120792775
N-(4-methoxyphenyl)-2-(oxan-4-yl)propanamide
CID 110876397
N-(3-bromo-4-methylphenyl)-2-cyclopropylpropanamide
CID 79505881
5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513291
2-amino-N-(3-iodo-4-methylphenyl)-2-(oxan-4-yl)acetamide
CID 120783594
2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid
CID 63652124
5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
CID 115294923
5-[2-(azetidin-3-yl)propanoylamino]-2-chlorobenzoic acid
CID 116675875
2-methyl-5-(oxolane-2-carbonylamino)benzoic acid
CID 63652254
2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 120687584
2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid
CID 83146824

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid?
The IUPAC name of 2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid (CID 120688109) is 2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid?
The canonical SMILES for 2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid is Cc1ccc(NC(=O)C(C)C2CCOCC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid?
The InChIKey is LBMNNLAHWYXARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-3-4-13(9-14(10)16(19)20)17-15(18)11(2)12-5-7-21-8-6-12/h3-4,9,11-12H,5-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid?
2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 120688109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).