(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid

C15H23N3O5 — CID 163226814

IUPAC(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1ccnc(NC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C15H23N3O5/c1-9(2)8-10(13(20)21)18-7-6-16-11(12(18)19)17-14(22)23-15(3,4)5/h6-7,9-10H,8H2,1-5H3,(H,20,21)(H,16,17,22)/t10-/m0/s1
InChIKeyVDDVPKFCJQRTMB-JTQLQIEISA-N
MW325.37 g/mol
LogP2.26
Rot. Bonds5

About (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid

(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid (PubChem CID 163226814) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid
PubChem CID163226814
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Name(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1ccnc(NC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C15H23N3O5/c1-9(2)8-10(13(20)21)18-7-6-16-11(12(18)19)17-14(22)23-15(3,4)5/h6-7,9-10H,8H2,1-5H3,(H,20,21)(H,16,17,22)/t10-/m0/s1
InChIKeyVDDVPKFCJQRTMB-JTQLQIEISA-N
XLogP2.26
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid (CID 163226814) is (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid is CC(C)C[C@@H](C(=O)O)n1ccnc(NC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid?
The InChIKey is VDDVPKFCJQRTMB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H23N3O5/c1-9(2)8-10(13(20)21)18-7-6-16-11(12(18)19)17-14(22)23-15(3,4)5/h6-7,9-10H,8H2,1-5H3,(H,20,21)(H,16,17,22)/t10-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid?
(2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid has a molecular weight of 325.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrazin-1-yl]pentanoic acid is sourced from PubChem (CID 163226814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).