(2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid

C16H16ClN3O4 — CID 90837125

IUPAC(2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid
SMILESCCOC(=O)c1cnc(Cl)nc1N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H16ClN3O4/c1-2-24-15(23)11-9-18-16(17)20-13(11)19-12(14(21)22)8-10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H,21,22)(H,18,19,20)/t12-/m0/s1
InChIKeyLFKLWYGMAHCUEW-LBPRGKRZSA-N
MW349.77 g/mol
LogP2.41
Rot. Bonds7

About (2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid

(2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid (PubChem CID 90837125) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid
PubChem CID90837125
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name(2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid
SMILESCCOC(=O)c1cnc(Cl)nc1N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H16ClN3O4/c1-2-24-15(23)11-9-18-16(17)20-13(11)19-12(14(21)22)8-10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H,21,22)(H,18,19,20)/t12-/m0/s1
InChIKeyLFKLWYGMAHCUEW-LBPRGKRZSA-N
XLogP2.41
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051
ethyl 2-chloro-4-[[(1S)-1-cyclohexyl-2-hydroxyethyl]amino]pyrimidine-5-carboxylate
CID 167516579
ethyl 2-chloro-4-[(2-prop-1-en-2-ylphenyl)methylamino]pyrimidine-5-carboxylate
CID 142587230
2-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-3-phenylpropanoic acid
CID 22693097
ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263
2-[(1-carboxy-2-phenylethyl)amino]-6-chloro-8-methylquinoline-3-carboxylic acid
CID 67358158
(2S)-2-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-phenylpropanamide
CID 135099263
ethyl 2-chloro-4-[(3-hydroxycyclobutyl)amino]pyrimidine-5-carboxylate
CID 156572666
ethyl 2-chloro-4-[(3-hydroxy-8-bicyclo[3.2.1]octanyl)amino]pyrimidine-5-carboxylate
CID 156776364
methyl (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(4-hydroxyphenyl)propanoate
CID 87138080
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid (CID 90837125) is (2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid is CCOC(=O)c1cnc(Cl)nc1N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The InChIKey is LFKLWYGMAHCUEW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-2-24-15(23)11-9-18-16(17)20-13(11)19-12(14(21)22)8-10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H,21,22)(H,18,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid?
(2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid has a molecular weight of 349.77 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90837125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).