(2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid

C12H18ClN3O3 — CID 138554928

IUPAC(2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid
SMILESCC(C)CO[C@H](C)[C@H](Nc1ccnc(Cl)n1)C(=O)O
InChIInChI=1S/C12H18ClN3O3/c1-7(2)6-19-8(3)10(11(17)18)15-9-4-5-14-12(13)16-9/h4-5,7-8,10H,6H2,1-3H3,(H,17,18)(H,14,15,16)/t8-,10+/m1/s1
InChIKeyOCXZURSQOPIFJA-SCZZXKLOSA-N
MW287.75 g/mol
LogP2.06
Rot. Bonds7

About (2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid

(2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid (PubChem CID 138554928) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is (2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid
PubChem CID138554928
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name(2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid
SMILESCC(C)CO[C@H](C)[C@H](Nc1ccnc(Cl)n1)C(=O)O
InChIInChI=1S/C12H18ClN3O3/c1-7(2)6-19-8(3)10(11(17)18)15-9-4-5-14-12(13)16-9/h4-5,7-8,10H,6H2,1-3H3,(H,17,18)(H,14,15,16)/t8-,10+/m1/s1
InChIKeyOCXZURSQOPIFJA-SCZZXKLOSA-N
XLogP2.06
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid?
The IUPAC name of (2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid (CID 138554928) is (2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid?
The canonical SMILES for (2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid is CC(C)CO[C@H](C)[C@H](Nc1ccnc(Cl)n1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid?
The InChIKey is OCXZURSQOPIFJA-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-7(2)6-19-8(3)10(11(17)18)15-9-4-5-14-12(13)16-9/h4-5,7-8,10H,6H2,1-3H3,(H,17,18)(H,14,15,16)/t8-,10+/m1/s1.
What are the key properties of (2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid?
(2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid has a molecular weight of 287.75 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2-chloropyrimidin-4-yl)amino]-3-(2-methylpropoxy)butanoic acid is sourced from PubChem (CID 138554928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).