(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid

C24H28N4O4 — CID 149251092

IUPAC(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid
SMILESCC(C)C[C@H](N)C(=O)C1(N(C(=O)c2cnccn2)[C@@H](C)C(=O)O)CC=Cc2ccccc21
InChIInChI=1S/C24H28N4O4/c1-15(2)13-19(25)21(29)24(10-6-8-17-7-4-5-9-18(17)24)28(16(3)23(31)32)22(30)20-14-26-11-12-27-20/h4-9,11-12,14-16,19H,10,13,25H2,1-3H3,(H,31,32)/t16-,19-,24?/m0/s1
InChIKeyQEXBWXXOKSHYQW-OZLDRJBTSA-N
MW436.51 g/mol
LogP2.65
Rot. Bonds8

About (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid

(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid (PubChem CID 149251092) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid
PubChem CID149251092
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid
SMILESCC(C)C[C@H](N)C(=O)C1(N(C(=O)c2cnccn2)[C@@H](C)C(=O)O)CC=Cc2ccccc21
InChIInChI=1S/C24H28N4O4/c1-15(2)13-19(25)21(29)24(10-6-8-17-7-4-5-9-18(17)24)28(16(3)23(31)32)22(30)20-14-26-11-12-27-20/h4-9,11-12,14-16,19H,10,13,25H2,1-3H3,(H,31,32)/t16-,19-,24?/m0/s1
InChIKeyQEXBWXXOKSHYQW-OZLDRJBTSA-N
XLogP2.65
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid (CID 149251092) is (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid is CC(C)C[C@H](N)C(=O)C1(N(C(=O)c2cnccn2)[C@@H](C)C(=O)O)CC=Cc2ccccc21.
What is the InChIKey of (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid?
The InChIKey is QEXBWXXOKSHYQW-OZLDRJBTSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-15(2)13-19(25)21(29)24(10-6-8-17-7-4-5-9-18(17)24)28(16(3)23(31)32)22(30)20-14-26-11-12-27-20/h4-9,11-12,14-16,19H,10,13,25H2,1-3H3,(H,31,32)/t16-,19-,24?/m0/s1.
What are the key properties of (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid?
(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid has a molecular weight of 436.51 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]-2H-naphthalen-1-yl]-(pyrazine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 149251092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).