2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

C12H20N4O3 — CID 103930364

IUPAC2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)[C@H](N)C(C)(C)C)C(=O)O)cn1
InChIInChI=1S/C12H20N4O3/c1-12(2,3)9(13)10(17)15-8(11(18)19)7-5-14-16(4)6-7/h5-6,8-9H,13H2,1-4H3,(H,15,17)(H,18,19)/t8?,9-/m0/s1
InChIKeyCEDXNTRTXRHSFV-GKAPJAKFSA-N
MW268.32 g/mol
LogP0.04
Rot. Bonds4

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

2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 103930364) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID103930364
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)[C@H](N)C(C)(C)C)C(=O)O)cn1
InChIInChI=1S/C12H20N4O3/c1-12(2,3)9(13)10(17)15-8(11(18)19)7-5-14-16(4)6-7/h5-6,8-9H,13H2,1-4H3,(H,15,17)(H,18,19)/t8?,9-/m0/s1
InChIKeyCEDXNTRTXRHSFV-GKAPJAKFSA-N
XLogP0.04
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
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-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288784
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-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288733
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid
CID 115288194
2-[(2-methoxy-2-methylpropanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103019116
2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288789
2-[(5-amino-2-methylpentanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 112547719

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 103930364) is 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(NC(=O)[C@H](N)C(C)(C)C)C(=O)O)cn1.
What is the InChIKey of 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is CEDXNTRTXRHSFV-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-12(2,3)9(13)10(17)15-8(11(18)19)7-5-14-16(4)6-7/h5-6,8-9H,13H2,1-4H3,(H,15,17)(H,18,19)/t8?,9-/m0/s1.
What are the key properties of 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 268.32 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 103930364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).