(2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid

C17H19N3O3 — CID 7529757

IUPAC(2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCCc1nc(N[C@H](C(=O)O)C(C)C)c2oc3ccccc3c2n1
InChIInChI=1S/C17H19N3O3/c1-4-12-18-14-10-7-5-6-8-11(10)23-15(14)16(19-12)20-13(9(2)3)17(21)22/h5-9,13H,4H2,1-3H3,(H,21,22)(H,18,19,20)/t13-/m0/s1
InChIKeyOMWQDYVEJGUUNB-ZDUSSCGKSA-N
MW313.36 g/mol
LogP3.46
Rot. Bonds5

About (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid

(2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid (PubChem CID 7529757) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
PubChem CID7529757
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCCc1nc(N[C@H](C(=O)O)C(C)C)c2oc3ccccc3c2n1
InChIInChI=1S/C17H19N3O3/c1-4-12-18-14-10-7-5-6-8-11(10)23-15(14)16(19-12)20-13(9(2)3)17(21)22/h5-9,13H,4H2,1-3H3,(H,21,22)(H,18,19,20)/t13-/m0/s1
InChIKeyOMWQDYVEJGUUNB-ZDUSSCGKSA-N
XLogP3.46
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid (CID 7529757) is (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid is CCc1nc(N[C@H](C(=O)O)C(C)C)c2oc3ccccc3c2n1.
What is the InChIKey of (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is OMWQDYVEJGUUNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-4-12-18-14-10-7-5-6-8-11(10)23-15(14)16(19-12)20-13(9(2)3)17(21)22/h5-9,13H,4H2,1-3H3,(H,21,22)(H,18,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
(2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid has a molecular weight of 313.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 7529757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).