(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid

C12H17N3O5 — CID 61136938

IUPAC(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-7(2)5-8(12(19)20)13-10(17)6-15-11(18)4-3-9(16)14-15/h3-4,7-8H,5-6H2,1-2H3,(H,13,17)(H,14,16)(H,19,20)/t8-/m0/s1
InChIKeyHMRPXZFBHXQTIY-QMMMGPOBSA-N
MW283.28 g/mol
LogP-0.85
Rot. Bonds6

About (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 61136938) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid
PubChem CID61136938
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-7(2)5-8(12(19)20)13-10(17)6-15-11(18)4-3-9(16)14-15/h3-4,7-8H,5-6H2,1-2H3,(H,13,17)(H,14,16)(H,19,20)/t8-/m0/s1
InChIKeyHMRPXZFBHXQTIY-QMMMGPOBSA-N
XLogP-0.85
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

dapdiamide C
CID 45379389
dapdiamide B
CID 45379388
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CID 86583461
(2S)-2-(but-2-enoylamino)-4-methylpentanoic acid
CID 61156217
2-(But-2-enoylamino)-4-methylpentanoic acid
CID 74313887
(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 89952808
1-[2-[[2-(But-2-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123389200
1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 126629994
(3S)-2-amino-1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 132023694
2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid
CID 138543859
(2S)-4-methyl-2-[methyl-(prop-2-enoylamino)amino]pentanoic acid
CID 141445669
(3S)-1-[(2S)-2-[[(2S)-2-(but-2-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 173672552

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid (CID 61136938) is (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is HMRPXZFBHXQTIY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-7(2)5-8(12(19)20)13-10(17)6-15-11(18)4-3-9(16)14-15/h3-4,7-8H,5-6H2,1-2H3,(H,13,17)(H,14,16)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 61136938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).