2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid

C12H20N2O3 — CID 106330660

IUPAC2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NC(C)(CC)CC
InChIInChI=1S/C12H20N2O3/c1-5-8-14(9-10(15)16)11(17)13-12(4,6-2)7-3/h1H,6-9H2,2-4H3,(H,13,17)(H,15,16)
InChIKeyWAHYVVJJAPSNBA-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.29
Rot. Bonds6

About 2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid

2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid (PubChem CID 106330660) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
PubChem CID106330660
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NC(C)(CC)CC
InChIInChI=1S/C12H20N2O3/c1-5-8-14(9-10(15)16)11(17)13-12(4,6-2)7-3/h1H,6-9H2,2-4H3,(H,13,17)(H,15,16)
InChIKeyWAHYVVJJAPSNBA-UHFFFAOYSA-N
XLogP1.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-Methylbutan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258124
2-[3-Ethylpentan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266816
2-[(2-Methylpropyl)[(pent-4-yn-2-yl)carbamoyl]amino]acetic acid
CID 104002704
2-[3-Methylpentan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 106330652
2-[Tert-butylcarbamoyl(methyl)amino]acetic acid
CID 28785764
2-[Methyl(2-methylbutan-2-ylcarbamoyl)amino]acetic acid
CID 43135671
2-[[2-(3-Ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetic acid
CID 43442392
2-(2-Methylbutan-2-ylcarbamoylamino)acetic acid
CID 43445740
2-[Cyclopropylmethyl(2-methylbutan-2-ylcarbamoyl)amino]acetic acid
CID 43655721
2-[Butan-2-yl(2-methylpentan-3-ylcarbamoyl)amino]acetic acid
CID 54954940
2-[3-Methylpentan-2-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 54955204
2-[Butan-2-yl(3-methylpentan-2-ylcarbamoyl)amino]acetic acid
CID 54955256

Frequently Asked Questions

What is the IUPAC name of 2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid?
The IUPAC name of 2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid (CID 106330660) is 2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid.
What is the SMILES notation for 2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid?
The canonical SMILES for 2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid is C#CCN(CC(=O)O)C(=O)NC(C)(CC)CC.
What is the InChIKey of 2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid?
The InChIKey is WAHYVVJJAPSNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-8-14(9-10(15)16)11(17)13-12(4,6-2)7-3/h1H,6-9H2,2-4H3,(H,13,17)(H,15,16).
What are the key properties of 2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid?
2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid has a molecular weight of 240.30 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid is sourced from PubChem (CID 106330660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).