2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid

C12H18N2O3 — CID 79283860

IUPAC2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(CCC)C1CC1
InChIInChI=1S/C12H18N2O3/c1-3-7-13(9-11(15)16)12(17)14(8-4-2)10-5-6-10/h1,10H,4-9H2,2H3,(H,15,16)
InChIKeyVHBHNUDTOCEEDS-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.00
Rot. Bonds6

About 2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid

2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid (PubChem CID 79283860) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid
PubChem CID79283860
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(CCC)C1CC1
InChIInChI=1S/C12H18N2O3/c1-3-7-13(9-11(15)16)12(17)14(8-4-2)10-5-6-10/h1,10H,4-9H2,2H3,(H,15,16)
InChIKeyVHBHNUDTOCEEDS-UHFFFAOYSA-N
XLogP1.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.00
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-[[cyclopropyl(propyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 79276905
2-[[cyclopropylmethyl(ethyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284715
2-[ethyl-[piperidin-4-yl(propyl)carbamoyl]amino]acetic acid
CID 61408551
2-[[cyclopropyl(cyclopropylmethyl)carbamoyl]-propylamino]acetic acid
CID 64520197
2-[cyclopropyl-[2-hydroxyethyl(propyl)carbamoyl]amino]acetic acid
CID 54984147
2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283394
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
2-[carboxymethyl-[cyclopropyl(2-methoxyethyl)carbamoyl]amino]acetic acid
CID 63645629
2-[carboxymethyl-[cyclopropyl(3-methylbutyl)carbamoyl]amino]acetic acid
CID 78947635
2-[[butyl(ethyl)carbamoyl]-cyclopropylamino]acetic acid
CID 54978335
2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283739
2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79283180

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid (CID 79283860) is 2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N(CCC)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid?
The InChIKey is VHBHNUDTOCEEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-7-13(9-11(15)16)12(17)14(8-4-2)10-5-6-10/h1,10H,4-9H2,2H3,(H,15,16).
What are the key properties of 2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid?
2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid has a molecular weight of 238.29 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).