(2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid

C21H21NO8 — CID 166057428

IUPAC(2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid
SMILESO=COCCC[C@H](NC(=O)c1ccc(COc2cccc(O)c2C=O)cc1)C(=O)O
InChIInChI=1S/C21H21NO8/c23-11-16-18(25)4-1-5-19(16)30-12-14-6-8-15(9-7-14)20(26)22-17(21(27)28)3-2-10-29-13-24/h1,4-9,11,13,17,25H,2-3,10,12H2,(H,22,26)(H,27,28)/t17-/m0/s1
InChIKeyLUYVHIFJWJLSRT-KRWDZBQOSA-N
MW415.40 g/mol
LogP1.92
Rot. Bonds12

About (2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid

(2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid (PubChem CID 166057428) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid
PubChem CID166057428
Molecular FormulaC21H21NO8
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name(2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid
SMILESO=COCCC[C@H](NC(=O)c1ccc(COc2cccc(O)c2C=O)cc1)C(=O)O
InChIInChI=1S/C21H21NO8/c23-11-16-18(25)4-1-5-19(16)30-12-14-6-8-15(9-7-14)20(26)22-17(21(27)28)3-2-10-29-13-24/h1,4-9,11,13,17,25H,2-3,10,12H2,(H,22,26)(H,27,28)/t17-/m0/s1
InChIKeyLUYVHIFJWJLSRT-KRWDZBQOSA-N
XLogP1.92
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-7-amino-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-7-iminoheptanoic acid;(2S)-2,7-diamino-7-iminoheptanoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid
CID 167581371
(2S)-2-amino-2-pyrrolidin-2-ylacetic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid;(2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-2-pyrrolidin-2-ylacetic acid
CID 167574423
2-[(4-ethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077077
2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid
CID 81084211
2-[(3-hydroxy-4-methylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076917
5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid
CID 107835693
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
5-methoxy-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 81085643
(2S)-3-(4-hydroxyphenyl)-2-[(3-methoxy-4-phenylmethoxybenzoyl)amino]propanoic acid
CID 2577208
(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid
CID 66912848
4-hydroxy-2-[(4-hydroxybenzoyl)amino]butanoic acid
CID 61243635

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid (CID 166057428) is (2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid is O=COCCC[C@H](NC(=O)c1ccc(COc2cccc(O)c2C=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid?
The InChIKey is LUYVHIFJWJLSRT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21NO8/c23-11-16-18(25)4-1-5-19(16)30-12-14-6-8-15(9-7-14)20(26)22-17(21(27)28)3-2-10-29-13-24/h1,4-9,11,13,17,25H,2-3,10,12H2,(H,22,26)(H,27,28)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid?
(2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid has a molecular weight of 415.40 g/mol, XLogP of 1.92, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid is sourced from PubChem (CID 166057428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).