acetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide

C18H29N3O6 — CID 67928038

IUPACacetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide
SMILESCC(=O)O.NCCC(=O)NCCCCCNC(=O)Cc1ccc(O)cc1O
InChIInChI=1S/C16H25N3O4.C2H4O2/c17-7-6-15(22)18-8-2-1-3-9-19-16(23)10-12-4-5-13(20)11-14(12)21;1-2(3)4/h4-5,11,20-21H,1-3,6-10,17H2,(H,18,22)(H,19,23);1H3,(H,3,4)
InChIKeyRFOWMRLLMSJQJP-UHFFFAOYSA-N
MW383.45 g/mol
LogP0.48
Rot. Bonds10

About acetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide

acetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide (PubChem CID 67928038) has the molecular formula C18H29N3O6 and a molecular weight of 383.45 g/mol. Its IUPAC name is acetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide.

Molecular Properties

Compound Nameacetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide
PubChem CID67928038
Molecular FormulaC18H29N3O6
Molecular Weight383.45 g/mol
Exact Mass383.21
IUPAC Nameacetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide
SMILESCC(=O)O.NCCC(=O)NCCCCCNC(=O)Cc1ccc(O)cc1O
InChIInChI=1S/C16H25N3O4.C2H4O2/c17-7-6-15(22)18-8-2-1-3-9-19-16(23)10-12-4-5-13(20)11-14(12)21;1-2(3)4/h4-5,11,20-21H,1-3,6-10,17H2,(H,18,22)(H,19,23);1H3,(H,3,4)
InChIKeyRFOWMRLLMSJQJP-UHFFFAOYSA-N
XLogP0.48
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 50.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide?
The IUPAC name of acetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide (CID 67928038) is acetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide.
What is the SMILES notation for acetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide?
The canonical SMILES for acetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide is CC(=O)O.NCCC(=O)NCCCCCNC(=O)Cc1ccc(O)cc1O.
What is the InChIKey of acetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide?
The InChIKey is RFOWMRLLMSJQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4.C2H4O2/c17-7-6-15(22)18-8-2-1-3-9-19-16(23)10-12-4-5-13(20)11-14(12)21;1-2(3)4/h4-5,11,20-21H,1-3,6-10,17H2,(H,18,22)(H,19,23);1H3,(H,3,4).
What are the key properties of acetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide?
acetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide has a molecular weight of 383.45 g/mol, XLogP of 0.48, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-amino-N-[5-[[2-(2,4-dihydroxyphenyl)acetyl]amino]pentyl]propanamide is sourced from PubChem (CID 67928038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).