[(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate

C19H27N3O9 — CID 169227241

IUPAC[(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)Nc1cc(C(=O)NC(CO)CO)cc(C(=O)NC(CO)CO)c1
InChIInChI=1S/C19H27N3O9/c1-10(31-11(2)27)17(28)20-14-4-12(18(29)21-15(6-23)7-24)3-13(5-14)19(30)22-16(8-25)9-26/h3-5,10,15-16,23-26H,6-9H2,1-2H3,(H,20,28)(H,21,29)(H,22,30)/t10-/m0/s1
InChIKeyOJJWRCQYDQOJEG-JTQLQIEISA-N
MW441.44 g/mol
LogP-2.26
Rot. Bonds11

About [(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate

[(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate (PubChem CID 169227241) has the molecular formula C19H27N3O9 and a molecular weight of 441.44 g/mol. Its IUPAC name is [(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate
PubChem CID169227241
Molecular FormulaC19H27N3O9
Molecular Weight441.44 g/mol
Exact Mass441.17
IUPAC Name[(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)Nc1cc(C(=O)NC(CO)CO)cc(C(=O)NC(CO)CO)c1
InChIInChI=1S/C19H27N3O9/c1-10(31-11(2)27)17(28)20-14-4-12(18(29)21-15(6-23)7-24)3-13(5-14)19(30)22-16(8-25)9-26/h3-5,10,15-16,23-26H,6-9H2,1-2H3,(H,20,28)(H,21,29)(H,22,30)/t10-/m0/s1
InChIKeyOJJWRCQYDQOJEG-JTQLQIEISA-N
XLogP-2.26
TPSA194.52 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 5-2.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-(methylamino)benzene-1,3-dicarboxamide;ethane
CID 153358039
[1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate
CID 176560336
[(2S)-1-anilino-1-oxopropan-2-yl] acetate
CID 7000051
4-(2,3-dimethylpentanoylamino)-N-(1-hydroxybutan-2-yl)benzamide
CID 110026465
3,5-dichloro-N-(1,3-dihydroxypropan-2-yl)-4-methoxybenzamide
CID 65315023
[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 26002721
3-N-(1,3-dihydroxypropan-2-yl)-5-hydroxybenzene-1,3-dicarboxamide
CID 67742134
methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate
CID 41236732
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 43015349
3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide
CID 57007599
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea
CID 65312663

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate (CID 169227241) is [(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)Nc1cc(C(=O)NC(CO)CO)cc(C(=O)NC(CO)CO)c1.
What is the InChIKey of [(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate?
The InChIKey is OJJWRCQYDQOJEG-JTQLQIEISA-N. The full InChI is InChI=1S/C19H27N3O9/c1-10(31-11(2)27)17(28)20-14-4-12(18(29)21-15(6-23)7-24)3-13(5-14)19(30)22-16(8-25)9-26/h3-5,10,15-16,23-26H,6-9H2,1-2H3,(H,20,28)(H,21,29)(H,22,30)/t10-/m0/s1.
What are the key properties of [(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate?
[(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 441.44 g/mol, XLogP of -2.26, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 169227241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).