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

C26H27N5O2 — CID 23634332

IUPAC(2S)-2-amino-3-[4-[2-amino-6-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid
SMILESC[C@H](c1ccc2ccccc2c1)N(C)c1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1
InChIInChI=1S/C26H27N5O2/c1-16(20-12-11-18-5-3-4-6-21(18)14-20)31(2)24-15-23(29-26(28)30-24)19-9-7-17(8-10-19)13-22(27)25(32)33/h3-12,14-16,22H,13,27H2,1-2H3,(H,32,33)(H2,28,29,30)/t16-,22+/m1/s1
InChIKeyNOGGRGSSBDYZGI-ZHRRBRCNSA-N
MW441.54 g/mol
LogP4.03
Rot. Bonds7

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

(2S)-2-amino-3-[4-[2-amino-6-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 23634332) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-amino-6-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID23634332
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name(2S)-2-amino-3-[4-[2-amino-6-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid
SMILESC[C@H](c1ccc2ccccc2c1)N(C)c1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1
InChIInChI=1S/C26H27N5O2/c1-16(20-12-11-18-5-3-4-6-21(18)14-20)31(2)24-15-23(29-26(28)30-24)19-9-7-17(8-10-19)13-22(27)25(32)33/h3-12,14-16,22H,13,27H2,1-2H3,(H,32,33)(H2,28,29,30)/t16-,22+/m1/s1
InChIKeyNOGGRGSSBDYZGI-ZHRRBRCNSA-N
XLogP4.03
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[4-[2-amino-6-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid (CID 23634332) is (2S)-2-amino-3-[4-[2-amino-6-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid is C[C@H](c1ccc2ccccc2c1)N(C)c1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is NOGGRGSSBDYZGI-ZHRRBRCNSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-16(20-12-11-18-5-3-4-6-21(18)14-20)31(2)24-15-23(29-26(28)30-24)19-9-7-17(8-10-19)13-22(27)25(32)33/h3-12,14-16,22H,13,27H2,1-2H3,(H,32,33)(H2,28,29,30)/t16-,22+/m1/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-amino-6-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 441.54 g/mol, XLogP of 4.03, 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-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 23634332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).