(2S)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid

C27H28N6O3 — CID 70813541

IUPAC(2S)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)cc1)C(=O)O
InChIInChI=1S/C27H28N6O3/c28-21(26(34)35)16-19-9-11-20(12-10-19)23-17-30-22-13-14-24(32-25(22)31-23)33-27(36)29-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,17,21H,4-5,8,15-16,28H2,(H,34,35)(H2,29,31,32,33,36)/t21-/m0/s1
InChIKeyRRPSJYRYDSYTQG-NRFANRHFSA-N
MW484.56 g/mol
LogP3.79
Rot. Bonds10

About (2S)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid (PubChem CID 70813541) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid
PubChem CID70813541
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name(2S)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)cc1)C(=O)O
InChIInChI=1S/C27H28N6O3/c28-21(26(34)35)16-19-9-11-20(12-10-19)23-17-30-22-13-14-24(32-25(22)31-23)33-27(36)29-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,17,21H,4-5,8,15-16,28H2,(H,34,35)(H2,29,31,32,33,36)/t21-/m0/s1
InChIKeyRRPSJYRYDSYTQG-NRFANRHFSA-N
XLogP3.79
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.79
H-Bond Donors ≤ 54
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)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid (CID 70813541) is (2S)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid is N[C@@H](Cc1ccc(-c2cnc3ccc(NC(=O)NCCCCc4ccccc4)nc3n2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid?
The InChIKey is RRPSJYRYDSYTQG-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28N6O3/c28-21(26(34)35)16-19-9-11-20(12-10-19)23-17-30-22-13-14-24(32-25(22)31-23)33-27(36)29-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,17,21H,4-5,8,15-16,28H2,(H,34,35)(H2,29,31,32,33,36)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid has a molecular weight of 484.56 g/mol, XLogP of 3.79, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[6-(4-phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 70813541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).