(2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid

C19H22N4O5 — CID 44586493

IUPAC(2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)c1cnccn1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H22N4O5/c24-17(16-12-20-10-11-21-16)23-15(18(25)26)8-4-5-9-22-19(27)28-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,15H,4-5,8-9,13H2,(H,22,27)(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyPFKRXUAGNJCQHE-HNNXBMFYSA-N
MW386.41 g/mol
LogP1.76
Rot. Bonds10

About (2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid

(2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid (PubChem CID 44586493) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is (2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid
PubChem CID44586493
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name(2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)c1cnccn1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H22N4O5/c24-17(16-12-20-10-11-21-16)23-15(18(25)26)8-4-5-9-22-19(27)28-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,15H,4-5,8-9,13H2,(H,22,27)(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyPFKRXUAGNJCQHE-HNNXBMFYSA-N
XLogP1.76
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid?
The IUPAC name of (2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid (CID 44586493) is (2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid?
The canonical SMILES for (2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid is O=C(NCCCC[C@H](NC(=O)c1cnccn1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid?
The InChIKey is PFKRXUAGNJCQHE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N4O5/c24-17(16-12-20-10-11-21-16)23-15(18(25)26)8-4-5-9-22-19(27)28-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,15H,4-5,8-9,13H2,(H,22,27)(H,23,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid?
(2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid has a molecular weight of 386.41 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(phenylmethoxycarbonylamino)-2-(pyrazine-2-carbonylamino)hexanoic acid is sourced from PubChem (CID 44586493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).