2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

C12H20N4O3 — CID 115288800

IUPAC2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCC(C)C[C@H](N)C(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C12H20N4O3/c1-7(2)4-9(13)11(17)15-10(12(18)19)8-5-14-16(3)6-8/h5-7,9-10H,4,13H2,1-3H3,(H,15,17)(H,18,19)/t9-,10?/m0/s1
InChIKeyXRXYMZJTVCKVPT-RGURZIINSA-N
MW268.32 g/mol
LogP0.04
Rot. Bonds6

About 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115288800) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115288800
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCC(C)C[C@H](N)C(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C12H20N4O3/c1-7(2)4-9(13)11(17)15-10(12(18)19)8-5-14-16(3)6-8/h5-7,9-10H,4,13H2,1-3H3,(H,15,17)(H,18,19)/t9-,10?/m0/s1
InChIKeyXRXYMZJTVCKVPT-RGURZIINSA-N
XLogP0.04
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-(2-aminopentanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279611
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288733
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103930364
2-[(5-amino-2-methylpentanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 112547719
2-amino-N-(1-hydroxy-4-methylpentan-2-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290395
2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid
CID 115288194
(2R)-2-amino-4-methyl-N-(1-methylpyrazol-4-yl)pentanamide
CID 93104460
2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288119
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115288800) is 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is CC(C)C[C@H](N)C(=O)NC(C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is XRXYMZJTVCKVPT-RGURZIINSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-7(2)4-9(13)11(17)15-10(12(18)19)8-5-14-16(3)6-8/h5-7,9-10H,4,13H2,1-3H3,(H,15,17)(H,18,19)/t9-,10?/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 268.32 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115288800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).