(2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid

C27H23N3O4 — CID 86604690

IUPAC(2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=Cc1c(N[C@@H](Cc2ccccc2)C(=O)O)ncnc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H23N3O4/c31-16-23-25(21-11-13-22(14-12-21)34-17-20-9-5-2-6-10-20)28-18-29-26(23)30-24(27(32)33)15-19-7-3-1-4-8-19/h1-14,16,18,24H,15,17H2,(H,32,33)(H,28,29,30)/t24-/m0/s1
InChIKeyCDQIVJBRYNHSNJ-DEOSSOPVSA-N
MW453.50 g/mol
LogP4.64
Rot. Bonds10

About (2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid

(2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 86604690) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is (2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID86604690
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name(2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=Cc1c(N[C@@H](Cc2ccccc2)C(=O)O)ncnc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H23N3O4/c31-16-23-25(21-11-13-22(14-12-21)34-17-20-9-5-2-6-10-20)28-18-29-26(23)30-24(27(32)33)15-19-7-3-1-4-8-19/h1-14,16,18,24H,15,17H2,(H,32,33)(H,28,29,30)/t24-/m0/s1
InChIKeyCDQIVJBRYNHSNJ-DEOSSOPVSA-N
XLogP4.64
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid
CID 58629312
2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364521
3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629209
(2S)-3-phenyl-2-[(5-phenylmethoxypyrimidin-4-yl)amino]propanoic acid
CID 10427887
3-phenyl-2-[[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 58629361
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629333
3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629329
2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254373
ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate
CID 142461565
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid (CID 86604690) is (2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid is O=Cc1c(N[C@@H](Cc2ccccc2)C(=O)O)ncnc1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is CDQIVJBRYNHSNJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23N3O4/c31-16-23-25(21-11-13-22(14-12-21)34-17-20-9-5-2-6-10-20)28-18-29-26(23)30-24(27(32)33)15-19-7-3-1-4-8-19/h1-14,16,18,24H,15,17H2,(H,32,33)(H,28,29,30)/t24-/m0/s1.
What are the key properties of (2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 453.50 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 86604690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).