methyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H23ClN4O4 — CID 172543615

IUPACmethyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(Cl)cnc1-c1cnn(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23ClN4O4/c1-18(2,3)27-17(25)22-14(16(24)26-5)7-11-6-13(19)9-20-15(11)12-8-21-23(4)10-12/h6,8-10,14H,7H2,1-5H3,(H,22,25)/t14-/m0/s1
InChIKeyZLYSKKLQTDGPNJ-AWEZNQCLSA-N
MW394.86 g/mol
LogP2.74
Rot. Bonds5

About methyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 172543615) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is methyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID172543615
Molecular FormulaC18H23ClN4O4
Molecular Weight394.86 g/mol
Exact Mass394.14
IUPAC Namemethyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(Cl)cnc1-c1cnn(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23ClN4O4/c1-18(2,3)27-17(25)22-14(16(24)26-5)7-11-6-13(19)9-20-15(11)12-8-21-23(4)10-12/h6,8-10,14H,7H2,1-5H3,(H,22,25)/t14-/m0/s1
InChIKeyZLYSKKLQTDGPNJ-AWEZNQCLSA-N
XLogP2.74
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172543486
methyl (2S)-3-[5-fluoro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 172543652
(2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172543505
(2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172543645
methyl (2S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104078
methyl (2S)-3-[5-chloro-2-(cyclobutylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171746547
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 155905064
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate
CID 178139552
methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166544611
methyl (2S)-3-(2-methoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163921258
methyl (2S)-3-(3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104095
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 172543615) is methyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1cc(Cl)cnc1-c1cnn(C)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZLYSKKLQTDGPNJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23ClN4O4/c1-18(2,3)27-17(25)22-14(16(24)26-5)7-11-6-13(19)9-20-15(11)12-8-21-23(4)10-12/h6,8-10,14H,7H2,1-5H3,(H,22,25)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 394.86 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 172543615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).