2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid

C12H17N3O4 — CID 79283180

IUPAC2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)CC(=O)NC1CC1
InChIInChI=1S/C12H17N3O4/c1-3-6-15(8-11(17)18)12(19)14(2)7-10(16)13-9-4-5-9/h1,9H,4-8H2,2H3,(H,13,16)(H,17,18)
InChIKeyQZLVYRZABCLGQF-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.66
Rot. Bonds6

About 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid

2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid (PubChem CID 79283180) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid
PubChem CID79283180
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)CC(=O)NC1CC1
InChIInChI=1S/C12H17N3O4/c1-3-6-15(8-11(17)18)12(19)14(2)7-10(16)13-9-4-5-9/h1,9H,4-8H2,2H3,(H,13,16)(H,17,18)
InChIKeyQZLVYRZABCLGQF-UHFFFAOYSA-N
XLogP-0.66
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.66
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-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-methylamino]acetic acid
CID 55003311
N-cyclopropyl-2-[methyl(prop-2-ynyl)amino]acetamide
CID 60670124
2-[(4-propylcyclohexyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283048
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-2-(prop-2-ynylamino)acetamide
CID 78911139
2-[[cyclopropylmethyl(ethyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284715
2-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79273289
2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283860
2-[[2-ethoxyethyl(methyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 81056729
2-[methyl-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]amino]acetic acid
CID 43442686
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-oxobutanamide
CID 43579629
2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283739
2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid
CID 79350944

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid (CID 79283180) is 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N(C)CC(=O)NC1CC1.
What is the InChIKey of 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
The InChIKey is QZLVYRZABCLGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-6-15(8-11(17)18)12(19)14(2)7-10(16)13-9-4-5-9/h1,9H,4-8H2,2H3,(H,13,16)(H,17,18).
What are the key properties of 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid has a molecular weight of 267.28 g/mol, XLogP of -0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).