2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

C12H20N4O3 — CID 115288733

IUPAC2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCC[C@H](C)[C@H](N)C(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C12H20N4O3/c1-4-7(2)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)/t7-,9-,10?/m0/s1
InChIKeyDWXSZBMFYQYQCR-OKKRDJTBSA-N
MW268.32 g/mol
LogP0.04
Rot. Bonds6

About 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115288733) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115288733
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCC[C@H](C)[C@H](N)C(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C12H20N4O3/c1-4-7(2)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)/t7-,9-,10?/m0/s1
InChIKeyDWXSZBMFYQYQCR-OKKRDJTBSA-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-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288800
2-(2-aminopentanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279611
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-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-[(5-amino-2-methylpentanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 112547719
2-[(2-amino-3-methylpentanoyl)amino]-2-(4-hydroxyphenyl)acetic acid
CID 20562428
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289196
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288789
2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113313032

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115288733) is 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is CC[C@H](C)[C@H](N)C(=O)NC(C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is DWXSZBMFYQYQCR-OKKRDJTBSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-7(2)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)/t7-,9-,10?/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[[(2S,3S)-2-amino-3-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,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115288733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).