3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid

C15H21NO5 — CID 43091833

IUPAC3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid
SMILESCC(C)COc1ccc(C(=O)NC(C(=O)O)C(C)O)cc1
InChIInChI=1S/C15H21NO5/c1-9(2)8-21-12-6-4-11(5-7-12)14(18)16-13(10(3)17)15(19)20/h4-7,9-10,13,17H,8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyJBFHXYNHKMAJBD-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.29
Rot. Bonds7

About 3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid

3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid (PubChem CID 43091833) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid
PubChem CID43091833
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid
SMILESCC(C)COc1ccc(C(=O)NC(C(=O)O)C(C)O)cc1
InChIInChI=1S/C15H21NO5/c1-9(2)8-21-12-6-4-11(5-7-12)14(18)16-13(10(3)17)15(19)20/h4-7,9-10,13,17H,8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyJBFHXYNHKMAJBD-UHFFFAOYSA-N
XLogP1.29
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
N-[(2S)-butan-2-yl]-4-(2-methylpropoxy)benzamide
CID 41370977
3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
CID 43238754
2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
ethyl 2-[[4-(2-methylpropoxy)benzoyl]amino]propanoate
CID 61343512
(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid
CID 61136776
ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
CID 95635789
3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 24707245
4-(2-methylpropoxy)-N-[3-[[4-(2-methylpropoxy)benzoyl]amino]propyl]benzamide
CID 4938333
(2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 104964409
N'-[4-(2-methylpropoxy)benzoyl]-4-propan-2-ylbenzohydrazide
CID 17177578
4-(2-methylpropoxy)-N-[8-[[4-(2-methylpropoxy)benzoyl]amino]octyl]benzamide
CID 17233376

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid (CID 43091833) is 3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid is CC(C)COc1ccc(C(=O)NC(C(=O)O)C(C)O)cc1.
What is the InChIKey of 3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid?
The InChIKey is JBFHXYNHKMAJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-9(2)8-21-12-6-4-11(5-7-12)14(18)16-13(10(3)17)15(19)20/h4-7,9-10,13,17H,8H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid?
3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid is sourced from PubChem (CID 43091833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).