methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate

C23H21N3O5 — CID 102573921

IUPACmethyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(O)cc2)cc1)NC(=O)c1cccnc1
InChIInChI=1S/C23H21N3O5/c1-31-23(30)20(26-22(29)17-3-2-12-24-14-17)13-15-4-8-18(9-5-15)25-21(28)16-6-10-19(27)11-7-16/h2-12,14,20,27H,13H2,1H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyQVNOMKSERAXGMF-FQEVSTJZSA-N
MW419.44 g/mol
LogP2.55
Rot. Bonds7

About methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate

methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate (PubChem CID 102573921) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate
PubChem CID102573921
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Namemethyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(O)cc2)cc1)NC(=O)c1cccnc1
InChIInChI=1S/C23H21N3O5/c1-31-23(30)20(26-22(29)17-3-2-12-24-14-17)13-15-4-8-18(9-5-15)25-21(28)16-6-10-19(27)11-7-16/h2-12,14,20,27H,13H2,1H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyQVNOMKSERAXGMF-FQEVSTJZSA-N
XLogP2.55
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate with MolForge

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Related Compounds

methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 67326276
methyl (3R)-4-[4-[(4-hydroxybenzoyl)amino]phenyl]-3-(pyridine-3-carbonylamino)butanoate
CID 16751778
tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 157344360
N-[4-(propan-2-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 26157561
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
methyl 3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
CID 108799703
methyl (2S)-2-[[2-[methyl(2-pyridin-4-ylethyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(pyridine-3-carbonylamino)phenyl]propanoate
CID 54502479
(2S)-2-methoxy-3-[4-[2-[4-(pyridine-3-carbonylamino)phenoxy]ethoxy]phenyl]propanoic acid
CID 58822795
methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate
CID 141299622
N-(4-acetamidophenyl)pyridine-3-carboxamide
CID 766053
4-hydroxy-N-pyridin-3-ylbenzamide
CID 15965764

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate (CID 102573921) is methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate is COC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(O)cc2)cc1)NC(=O)c1cccnc1.
What is the InChIKey of methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate?
The InChIKey is QVNOMKSERAXGMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-31-23(30)20(26-22(29)17-3-2-12-24-14-17)13-15-4-8-18(9-5-15)25-21(28)16-6-10-19(27)11-7-16/h2-12,14,20,27H,13H2,1H3,(H,25,28)(H,26,29)/t20-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate?
methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate has a molecular weight of 419.44 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[(4-hydroxybenzoyl)amino]phenyl]-2-(pyridine-3-carbonylamino)propanoate is sourced from PubChem (CID 102573921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).