2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid

C12H20N2O3 — CID 79284351

IUPAC2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(C)C(=O)NC(C)CC
InChIInChI=1S/C12H20N2O3/c1-5-7-14(8-11(15)16)10(4)12(17)13-9(3)6-2/h1,9-10H,6-8H2,2-4H3,(H,13,17)(H,15,16)
InChIKeyADFYKOZHNIZWGW-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.31
Rot. Bonds7

About 2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid

2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid (PubChem CID 79284351) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
PubChem CID79284351
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(C)C(=O)NC(C)CC
InChIInChI=1S/C12H20N2O3/c1-5-7-14(8-11(15)16)10(4)12(17)13-9(3)6-2/h1,9-10H,6-8H2,2-4H3,(H,13,17)(H,15,16)
InChIKeyADFYKOZHNIZWGW-UHFFFAOYSA-N
XLogP0.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid
CID 79283109
2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
CID 79273911
2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
CID 79282980
2-[pentan-3-yl(prop-2-ynyl)amino]acetic acid
CID 79286450
3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid
CID 61010078
2-[2-(dimethylamino)ethyl-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]amino]acetic acid
CID 107426058
2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79284470
2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265797
2-[cyclopropylmethyl-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]acetic acid
CID 43656845
2-[3-ethylpentan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283560
2-[cyclopropylmethyl-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]amino]acetic acid
CID 43656844
N-butan-2-yl-2-[ethyl(3-hydroxypropyl)amino]propanamide
CID 115869014

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid (CID 79284351) is 2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(C)C(=O)NC(C)CC.
What is the InChIKey of 2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid?
The InChIKey is ADFYKOZHNIZWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-7-14(8-11(15)16)10(4)12(17)13-9(3)6-2/h1,9-10H,6-8H2,2-4H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid?
2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid has a molecular weight of 240.30 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).