(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid

C19H28N4O4 — CID 56605336

IUPAC(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)O
InChIInChI=1S/C19H28N4O4/c1-19(2,3)15(18(26)27)23-17(25)14(12-7-5-4-6-8-12)22-16(24)13-11-20-9-10-21-13/h9-12,14-15H,4-8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t14-,15-/m0/s1
InChIKeyBZUKJNKTPCZNPM-GJZGRUSLSA-N
MW376.46 g/mol
LogP1.77
Rot. Bonds6

About (2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid

(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 56605336) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID56605336
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)O
InChIInChI=1S/C19H28N4O4/c1-19(2,3)15(18(26)27)23-17(25)14(12-7-5-4-6-8-12)22-16(24)13-11-20-9-10-21-13/h9-12,14-15H,4-8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t14-,15-/m0/s1
InChIKeyBZUKJNKTPCZNPM-GJZGRUSLSA-N
XLogP1.77
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid (CID 56605336) is (2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is BZUKJNKTPCZNPM-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-19(2,3)15(18(26)27)23-17(25)14(12-7-5-4-6-8-12)22-16(24)13-11-20-9-10-21-13/h9-12,14-15H,4-8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t14-,15-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid?
(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 376.46 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 56605336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).