(2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide

C16H21BrN2O5 — CID 8582245

IUPAC(2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)COc1cc(C=O)c(Br)cc1OC
InChIInChI=1S/C16H21BrN2O5/c1-4-5-18-16(22)10(2)19-15(21)9-24-14-6-11(8-20)12(17)7-13(14)23-3/h6-8,10H,4-5,9H2,1-3H3,(H,18,22)(H,19,21)/t10-/m0/s1
InChIKeyKBRVJNNOQCHANQ-JTQLQIEISA-N
MW401.26 g/mol
LogP1.68
Rot. Bonds9

About (2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide

(2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide (PubChem CID 8582245) has the molecular formula C16H21BrN2O5 and a molecular weight of 401.26 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide
PubChem CID8582245
Molecular FormulaC16H21BrN2O5
Molecular Weight401.26 g/mol
Exact Mass400.06
IUPAC Name(2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)COc1cc(C=O)c(Br)cc1OC
InChIInChI=1S/C16H21BrN2O5/c1-4-5-18-16(22)10(2)19-15(21)9-24-14-6-11(8-20)12(17)7-13(14)23-3/h6-8,10H,4-5,9H2,1-3H3,(H,18,22)(H,19,21)/t10-/m0/s1
InChIKeyKBRVJNNOQCHANQ-JTQLQIEISA-N
XLogP1.68
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylacetamide
CID 7568725
2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 8582246
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8582263
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-[(1R)-1-cyclopropylethyl]acetamide
CID 8582252
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7568704
(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide
CID 8733702
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-cyclopentylacetamide
CID 7568980
2-(5-bromo-4-formyl-2-methoxyphenoxy)-N-(2-methoxyphenyl)acetamide
CID 1309651
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2-thiophen-2-ylethyl)acetamide
CID 8951230
2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid
CID 166429800
4-bromo-3,5-dimethoxy-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 17412288
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(3,4-difluorophenyl)acetamide
CID 7568900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide (CID 8582245) is (2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)NC(=O)COc1cc(C=O)c(Br)cc1OC.
What is the InChIKey of (2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide?
The InChIKey is KBRVJNNOQCHANQ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21BrN2O5/c1-4-5-18-16(22)10(2)19-15(21)9-24-14-6-11(8-20)12(17)7-13(14)23-3/h6-8,10H,4-5,9H2,1-3H3,(H,18,22)(H,19,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide?
(2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide has a molecular weight of 401.26 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-5-formyl-2-methoxyphenoxy)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 8582245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).