(2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid

C22H21N3O3 — CID 2068766

IUPAC(2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid
SMILESCC[C@H](C)[C@@H](Nc1nc(-c2ccccc2)nc2c1oc1ccccc12)C(=O)O
InChIInChI=1S/C22H21N3O3/c1-3-13(2)17(22(26)27)23-21-19-18(15-11-7-8-12-16(15)28-19)24-20(25-21)14-9-5-4-6-10-14/h4-13,17H,3H2,1-2H3,(H,26,27)(H,23,24,25)/t13-,17+/m0/s1
InChIKeySGYQTZNDBKRINT-SUMWQHHRSA-N
MW375.43 g/mol
LogP4.95
Rot. Bonds6

About (2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid

(2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid (PubChem CID 2068766) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid
PubChem CID2068766
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid
SMILESCC[C@H](C)[C@@H](Nc1nc(-c2ccccc2)nc2c1oc1ccccc12)C(=O)O
InChIInChI=1S/C22H21N3O3/c1-3-13(2)17(22(26)27)23-21-19-18(15-11-7-8-12-16(15)28-19)24-20(25-21)14-9-5-4-6-10-14/h4-13,17H,3H2,1-2H3,(H,26,27)(H,23,24,25)/t13-,17+/m0/s1
InChIKeySGYQTZNDBKRINT-SUMWQHHRSA-N
XLogP4.95
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid?
The IUPAC name of (2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid (CID 2068766) is (2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid.
What is the SMILES notation for (2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid?
The canonical SMILES for (2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid is CC[C@H](C)[C@@H](Nc1nc(-c2ccccc2)nc2c1oc1ccccc12)C(=O)O.
What is the InChIKey of (2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid?
The InChIKey is SGYQTZNDBKRINT-SUMWQHHRSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-3-13(2)17(22(26)27)23-21-19-18(15-11-7-8-12-16(15)28-19)24-20(25-21)14-9-5-4-6-10-14/h4-13,17H,3H2,1-2H3,(H,26,27)(H,23,24,25)/t13-,17+/m0/s1.
What are the key properties of (2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid?
(2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid has a molecular weight of 375.43 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid is sourced from PubChem (CID 2068766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).