(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid

C20H24N4O4 — CID 67285588

IUPAC(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)C(=O)O
InChIInChI=1S/C20H24N4O4/c1-13(2)10-16(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)17-12-21-8-9-22-17/h3-9,12-13,15-16H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1
InChIKeyFPYGKAYEAQATFI-HOTGVXAUSA-N
MW384.44 g/mol
LogP1.43
Rot. Bonds9

About (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid (PubChem CID 67285588) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid
PubChem CID67285588
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)C(=O)O
InChIInChI=1S/C20H24N4O4/c1-13(2)10-16(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)17-12-21-8-9-22-17/h3-9,12-13,15-16H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1
InChIKeyFPYGKAYEAQATFI-HOTGVXAUSA-N
XLogP1.43
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid (CID 67285588) is (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid?
The InChIKey is FPYGKAYEAQATFI-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-13(2)10-16(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)17-12-21-8-9-22-17/h3-9,12-13,15-16H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid has a molecular weight of 384.44 g/mol, XLogP of 1.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 67285588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).