2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid

C12H20N2O3 — CID 79269384

IUPAC2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid
SMILESC#CCNC(=O)C(C)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H20N2O3/c1-6-7-13-11(17)9(2)14(8-10(15)16)12(3,4)5/h1,9H,7-8H2,2-5H3,(H,13,17)(H,15,16)
InChIKeyIXWFIPVANCVDBV-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.31
Rot. Bonds5

About 2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid

2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid (PubChem CID 79269384) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid
PubChem CID79269384
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid
SMILESC#CCNC(=O)C(C)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H20N2O3/c1-6-7-13-11(17)9(2)14(8-10(15)16)12(3,4)5/h1,9H,7-8H2,2-5H3,(H,13,17)(H,15,16)
InChIKeyIXWFIPVANCVDBV-UHFFFAOYSA-N
XLogP0.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-[tert-butyl-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]amino]acetic acid
CID 79269555
2-[tert-butyl-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]acetic acid
CID 79268870
2-[tert-butyl-[2-oxo-2-(prop-2-ynylamino)ethyl]amino]acetic acid
CID 79269288
2-iodo-N-prop-2-ynylpropanamide
CID 64789120
2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid
CID 61192933
2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid
CID 60833687
2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid
CID 79283109
3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid
CID 64895666
2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
CID 79273911
2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-prop-2-ynylacetamide
CID 112726197
5-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 82846572
3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 24703795

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid (CID 79269384) is 2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid is C#CCNC(=O)C(C)N(CC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid?
The InChIKey is IXWFIPVANCVDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-6-7-13-11(17)9(2)14(8-10(15)16)12(3,4)5/h1,9H,7-8H2,2-5H3,(H,13,17)(H,15,16).
What are the key properties of 2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid?
2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid has a molecular weight of 240.30 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid is sourced from PubChem (CID 79269384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).