2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid

C11H16N2O3S — CID 106431238

IUPAC2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid
SMILESC#CCSCCNC(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C11H16N2O3S/c1-2-6-17-7-5-12-11(16)13-9(10(14)15)8-3-4-8/h1,8-9H,3-7H2,(H,14,15)(H2,12,13,16)
InChIKeyAZWXDMIWXNIZBS-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.52
Rot. Bonds7

About 2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid

2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid (PubChem CID 106431238) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid
PubChem CID106431238
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid
SMILESC#CCSCCNC(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C11H16N2O3S/c1-2-6-17-7-5-12-11(16)13-9(10(14)15)8-3-4-8/h1,8-9H,3-7H2,(H,14,15)(H2,12,13,16)
InChIKeyAZWXDMIWXNIZBS-UHFFFAOYSA-N
XLogP0.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid
CID 106431110
3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431055
5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid
CID 106430987
(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid
CID 106431171
4-[(2-prop-2-ynylsulfanylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106430976
3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
2-cyclopropyl-2-[2-(dimethylamino)ethylcarbamoylamino]acetic acid
CID 62695644
2-cyclopropyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763656
2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid
CID 63002690
2-cyclopropyl-2-(2-ethoxyethylcarbamoylamino)acetic acid
CID 62711213
2-cyclopropyl-2-[2-(diethylamino)ethylcarbamoylamino]acetic acid
CID 62710692
2-cyclohexyl-2-(propylcarbamoylamino)acetic acid
CID 61014378

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid?
The IUPAC name of 2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid (CID 106431238) is 2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid?
The canonical SMILES for 2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid is C#CCSCCNC(=O)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid?
The InChIKey is AZWXDMIWXNIZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-6-17-7-5-12-11(16)13-9(10(14)15)8-3-4-8/h1,8-9H,3-7H2,(H,14,15)(H2,12,13,16).
What are the key properties of 2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid?
2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid has a molecular weight of 256.33 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid is sourced from PubChem (CID 106431238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).