2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid

C18H27NO8 — CID 154613203

IUPAC2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid
SMILESCOCC(O)COCC(O)COCCC(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO8/c1-25-9-14(20)11-27-12-15(21)10-26-8-7-16(18(23)24)19-17(22)13-5-3-2-4-6-13/h2-6,14-16,20-21H,7-12H2,1H3,(H,19,22)(H,23,24)
InChIKeySRIKRSQSPSONRB-UHFFFAOYSA-N
MW385.41 g/mol
LogP-0.34
Rot. Bonds14

About 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid

2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid (PubChem CID 154613203) has the molecular formula C18H27NO8 and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid.

Molecular Properties

Compound Name2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid
PubChem CID154613203
Molecular FormulaC18H27NO8
Molecular Weight385.41 g/mol
Exact Mass385.17
IUPAC Name2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid
SMILESCOCC(O)COCC(O)COCCC(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO8/c1-25-9-14(20)11-27-12-15(21)10-26-8-7-16(18(23)24)19-17(22)13-5-3-2-4-6-13/h2-6,14-16,20-21H,7-12H2,1H3,(H,19,22)(H,23,24)
InChIKeySRIKRSQSPSONRB-UHFFFAOYSA-N
XLogP-0.34
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 62480545
4-methoxy-2-[(3-propan-2-yloxybenzoyl)amino]butanoic acid
CID 62921331
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
4-methoxy-2-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 62478251
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride
CID 174947679
magnesium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride
CID 174947646

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid?
The IUPAC name of 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid (CID 154613203) is 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid.
What is the SMILES notation for 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid?
The canonical SMILES for 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid is COCC(O)COCC(O)COCCC(NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid?
The InChIKey is SRIKRSQSPSONRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO8/c1-25-9-14(20)11-27-12-15(21)10-26-8-7-16(18(23)24)19-17(22)13-5-3-2-4-6-13/h2-6,14-16,20-21H,7-12H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid?
2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid has a molecular weight of 385.41 g/mol, XLogP of -0.34, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid is sourced from PubChem (CID 154613203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).