N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide

C15H20N2O5 — CID 58342469

IUPACN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc1
InChIInChI=1S/C15H20N2O5/c1-3-13(21)16-11-6-4-10(5-7-11)15(22)17-14(9(2)19)12(20)8-18/h4-7,9,14,18-19H,3,8H2,1-2H3,(H,16,21)(H,17,22)/t9-,14+/m1/s1
InChIKeyNXAQQGPJNSURBL-OTYXRUKQSA-N
MW308.33 g/mol
LogP0.08
Rot. Bonds7

About N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide (PubChem CID 58342469) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide
PubChem CID58342469
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc1
InChIInChI=1S/C15H20N2O5/c1-3-13(21)16-11-6-4-10(5-7-11)15(22)17-14(9(2)19)12(20)8-18/h4-7,9,14,18-19H,3,8H2,1-2H3,(H,16,21)(H,17,22)/t9-,14+/m1/s1
InChIKeyNXAQQGPJNSURBL-OTYXRUKQSA-N
XLogP0.08
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
CID 58343351
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58342952
4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342663
4-[2-[4-[[2-[tert-butyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342995
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(4-hydroxyphenyl)benzamide
CID 58343342
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-methoxybenzamide
CID 58343536
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(4-phenylbutanoylamino)phenyl]ethynyl]benzamide
CID 158918730
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]ethynyl]benzamide
CID 58342987
4-[2-[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343019
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide
CID 58343255
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58343014
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 58342744

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide?
The IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide (CID 58342469) is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide.
What is the SMILES notation for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide?
The canonical SMILES for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide is CCC(=O)Nc1ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc1.
What is the InChIKey of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide?
The InChIKey is NXAQQGPJNSURBL-OTYXRUKQSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-3-13(21)16-11-6-4-10(5-7-11)15(22)17-14(9(2)19)12(20)8-18/h4-7,9,14,18-19H,3,8H2,1-2H3,(H,16,21)(H,17,22)/t9-,14+/m1/s1.
What are the key properties of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide?
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide has a molecular weight of 308.33 g/mol, XLogP of 0.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide is sourced from PubChem (CID 58342469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).