(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

C42H46N4O13 — CID 167574423

IUPAC(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
SMILESN[C@H](C(=O)O)C1CCCN1.O=Cc1c(O)cccc1OCc1ccc(C(=O)N[C@H](C(=O)O)C2CCCN2)cc1.O=Cc1c(O)cccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22N2O6.C15H12O5.C6H12N2O2/c24-11-15-17(25)4-1-5-18(15)29-12-13-6-8-14(9-7-13)20(26)23-19(21(27)28)16-3-2-10-22-16;16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19;7-5(6(9)10)4-2-1-3-8-4/h1,4-9,11,16,19,22,25H,2-3,10,12H2,(H,23,26)(H,27,28);1-8,17H,9H2,(H,18,19);4-5,8H,1-3,7H2,(H,9,10)/t16?,19-;;4?,5-/m0.0/s1
InChIKeyGIFYKLXUYXQKCQ-DUJWYDEFSA-N
MW814.85 g/mol
LogP3.35
Rot. Bonds15

About (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

(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 (PubChem CID 167574423) has the molecular formula C42H46N4O13 and a molecular weight of 814.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167574423
Molecular FormulaC42H46N4O13
Molecular Weight814.85 g/mol
Exact Mass814.31
IUPAC Name(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
SMILESN[C@H](C(=O)O)C1CCCN1.O=Cc1c(O)cccc1OCc1ccc(C(=O)N[C@H](C(=O)O)C2CCCN2)cc1.O=Cc1c(O)cccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22N2O6.C15H12O5.C6H12N2O2/c24-11-15-17(25)4-1-5-18(15)29-12-13-6-8-14(9-7-13)20(26)23-19(21(27)28)16-3-2-10-22-16;16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19;7-5(6(9)10)4-2-1-3-8-4/h1,4-9,11,16,19,22,25H,2-3,10,12H2,(H,23,26)(H,27,28);1-8,17H,9H2,(H,18,19);4-5,8H,1-3,7H2,(H,9,10)/t16?,19-;;4?,5-/m0.0/s1
InChIKeyGIFYKLXUYXQKCQ-DUJWYDEFSA-N
XLogP3.35
TPSA284.14 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.85
LogP ≤ 53.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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-[[4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoyl]amino]-5-formyloxypentanoic acid
CID 166057428
4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoate;4-[(2-formyl-3-methylphenoxy)methyl]benzoic acid;rubidium(1+)
CID 167566807
acetyl acetate;4-[(3-acetyloxy-2-formylphenoxy)methyl]benzoic acid;4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid
CID 167628612
4-[(2-bromophenoxy)methyl]-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119512587
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyrrolidin-2-ylethyl]amino]benzoic acid
CID 69333324
2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid
CID 120547420
2-(2-formyl-3-phenylmethoxyphenoxy)acetamide
CID 176997821
benzyl N-(1-piperidin-2-ylethyl)carbamate
CID 84710780
4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294879
2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]-2-cyclopropylacetic acid
CID 62697830
2-hydroxy-3-methoxy-N-(1-piperidin-2-ylethyl)benzamide
CID 43523294

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@H](C(=O)O)C1CCCN1.O=Cc1c(O)cccc1OCc1ccc(C(=O)N[C@H](C(=O)O)C2CCCN2)cc1.O=Cc1c(O)cccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of (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?
The InChIKey is GIFYKLXUYXQKCQ-DUJWYDEFSA-N. The full InChI is InChI=1S/C21H22N2O6.C15H12O5.C6H12N2O2/c24-11-15-17(25)4-1-5-18(15)29-12-13-6-8-14(9-7-13)20(26)23-19(21(27)28)16-3-2-10-22-16;16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19;7-5(6(9)10)4-2-1-3-8-4/h1,4-9,11,16,19,22,25H,2-3,10,12H2,(H,23,26)(H,27,28);1-8,17H,9H2,(H,18,19);4-5,8H,1-3,7H2,(H,9,10)/t16?,19-;;4?,5-/m0.0/s1.
What are the key properties of (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?
(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 has a molecular weight of 814.85 g/mol, XLogP of 3.35, 15 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167574423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).