(2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid

C25H27N3O5 — CID 102086422

IUPAC(2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid
SMILESCc1ccnc(NCCCOOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C25H27N3O5/c1-18-12-14-27-23(16-18)26-13-5-15-32-33-21-10-8-19(9-11-21)17-22(25(30)31)28-24(29)20-6-3-2-4-7-20/h2-4,6-12,14,16,22H,5,13,15,17H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t22-/m0/s1
InChIKeyDJJNBYUGQCMXRK-QFIPXVFZSA-N
MW449.51 g/mol
LogP3.63
Rot. Bonds12

About (2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid

(2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid (PubChem CID 102086422) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid
PubChem CID102086422
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid
SMILESCc1ccnc(NCCCOOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C25H27N3O5/c1-18-12-14-27-23(16-18)26-13-5-15-32-33-21-10-8-19(9-11-21)17-22(25(30)31)28-24(29)20-6-3-2-4-7-20/h2-4,6-12,14,16,22H,5,13,15,17H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t22-/m0/s1
InChIKeyDJJNBYUGQCMXRK-QFIPXVFZSA-N
XLogP3.63
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride
CID 70105562
2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid
CID 166471624
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid
CID 22088811
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826
2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid
CID 123791132
3-phenyl-2-[(3-propoxybenzoyl)amino]propanoic acid
CID 119165643
bis(2-benzamido-3-phenylpropanoic acid);bis(platinum(4+));bis(2-pyridin-2-ylpyridine);nonahydrate
CID 51041539
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7028412

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid (CID 102086422) is (2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid is Cc1ccnc(NCCCOOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid?
The InChIKey is DJJNBYUGQCMXRK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-18-12-14-27-23(16-18)26-13-5-15-32-33-21-10-8-19(9-11-21)17-22(25(30)31)28-24(29)20-6-3-2-4-7-20/h2-4,6-12,14,16,22H,5,13,15,17H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid?
(2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid has a molecular weight of 449.51 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid is sourced from PubChem (CID 102086422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).