2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid

C12H20N2O3 — CID 79283739

IUPAC2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)C(CC)CC
InChIInChI=1S/C12H20N2O3/c1-5-8-14(9-11(15)16)12(17)13(4)10(6-2)7-3/h1,10H,6-9H2,2-4H3,(H,15,16)
InChIKeyRLKNQSFRZRQIAL-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.25
Rot. Bonds6

About 2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid

2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid (PubChem CID 79283739) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid
PubChem CID79283739
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)C(CC)CC
InChIInChI=1S/C12H20N2O3/c1-5-8-14(9-11(15)16)12(17)13(4)10(6-2)7-3/h1,10H,6-9H2,2-4H3,(H,15,16)
InChIKeyRLKNQSFRZRQIAL-UHFFFAOYSA-N
XLogP1.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[pentan-3-yl(prop-2-ynyl)amino]acetic acid
CID 79286450
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
2-[[2-ethoxyethyl(methyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 81056729
2-[[cyclopropylmethyl(ethyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284715
2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284807
2-[3-ethylpentan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283560
2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283860
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79284470
2-[[(3,5-dimethylphenyl)-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79283537
2-[[2-[acetyl(methyl)amino]acetyl]-prop-2-ynylamino]acetic acid
CID 79278098
2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid
CID 79272924

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid (CID 79283739) is 2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N(C)C(CC)CC.
What is the InChIKey of 2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid?
The InChIKey is RLKNQSFRZRQIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-8-14(9-11(15)16)12(17)13(4)10(6-2)7-3/h1,10H,6-9H2,2-4H3,(H,15,16).
What are the key properties of 2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid?
2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid has a molecular weight of 240.30 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).