(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C25H24N4O3 — CID 23633464

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESC[C@@H](Oc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)c1ccc2ccccc2c1
InChIInChI=1S/C25H24N4O3/c1-15(19-11-10-17-4-2-3-5-20(17)13-19)32-23-14-22(28-25(27)29-23)18-8-6-16(7-9-18)12-21(26)24(30)31/h2-11,13-15,21H,12,26H2,1H3,(H,30,31)(H2,27,28,29)/t15-,21+/m1/s1
InChIKeyPRXKOSDZXVMTAK-VFNWGFHPSA-N
MW428.49 g/mol
LogP3.97
Rot. Bonds7

About (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 23633464) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID23633464
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESC[C@@H](Oc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)c1ccc2ccccc2c1
InChIInChI=1S/C25H24N4O3/c1-15(19-11-10-17-4-2-3-5-20(17)13-19)32-23-14-22(28-25(27)29-23)18-8-6-16(7-9-18)12-21(26)24(30)31/h2-11,13-15,21H,12,26H2,1H3,(H,30,31)(H2,27,28,29)/t15-,21+/m1/s1
InChIKeyPRXKOSDZXVMTAK-VFNWGFHPSA-N
XLogP3.97
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 23633464) is (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid is C[C@@H](Oc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)c1ccc2ccccc2c1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is PRXKOSDZXVMTAK-VFNWGFHPSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-15(19-11-10-17-4-2-3-5-20(17)13-19)32-23-14-22(28-25(27)29-23)18-8-6-16(7-9-18)12-21(26)24(30)31/h2-11,13-15,21H,12,26H2,1H3,(H,30,31)(H2,27,28,29)/t15-,21+/m1/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 428.49 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-naphthalen-2-ylethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 23633464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).