2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid

C13H21N3O4 — CID 79272997

IUPAC2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)N(C)CC(=O)NCCC
InChIInChI=1S/C13H21N3O4/c1-4-6-14-11(17)8-15(3)12(18)9-16(7-5-2)10-13(19)20/h2H,4,6-10H2,1,3H3,(H,14,17)(H,19,20)
InChIKeyVDPIBDRMVKAZLC-UHFFFAOYSA-N
MW283.33 g/mol
LogP-1.01
Rot. Bonds9

About 2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid

2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid (PubChem CID 79272997) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
PubChem CID79272997
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)N(C)CC(=O)NCCC
InChIInChI=1S/C13H21N3O4/c1-4-6-14-11(17)8-15(3)12(18)9-16(7-5-2)10-13(19)20/h2H,4,6-10H2,1,3H3,(H,14,17)(H,19,20)
InChIKeyVDPIBDRMVKAZLC-UHFFFAOYSA-N
XLogP-1.01
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-amino-2-oxoethyl)-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]amino]acetic acid
CID 107440194
2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]acetic acid
CID 63065230
2-[[2-[ethyl(methyl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79274369
2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 43238259
3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238288
2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid
CID 79283109
3-[[2-(ethylamino)-2-oxoethyl]-methylamino]-3-oxopropanoic acid
CID 62230429
2-[(2-amino-2-oxoethyl)-[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]acetic acid
CID 107438233
2-[octyl(prop-2-ynyl)amino]acetic acid
CID 79283704
2-[[2-oxo-2-(3-phenylpropylamino)ethyl]-prop-2-ynylamino]acetic acid
CID 79272687
2-[methyl-[2-[methyl(piperidin-4-yl)amino]acetyl]amino]-N-propylacetamide;hydrochloride
CID 119913381
2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 81222629

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid (CID 79272997) is 2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)CC(=O)N(C)CC(=O)NCCC.
What is the InChIKey of 2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The InChIKey is VDPIBDRMVKAZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-4-6-14-11(17)8-15(3)12(18)9-16(7-5-2)10-13(19)20/h2H,4,6-10H2,1,3H3,(H,14,17)(H,19,20).
What are the key properties of 2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid?
2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid has a molecular weight of 283.33 g/mol, XLogP of -1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79272997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).