2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid

C10H19N3O4S — CID 54933530

IUPAC2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid
SMILESCC(C)NC(=O)NC(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C10H19N3O4S/c1-6(2)12-10(17)13-8(14)5-18-4-3-7(11)9(15)16/h6-7H,3-5,11H2,1-2H3,(H,15,16)(H2,12,13,14,17)
InChIKeyNUQMWSPQQMMMQT-UHFFFAOYSA-N
MW277.35 g/mol
LogP-0.24
Rot. Bonds7

About 2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid

2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid (PubChem CID 54933530) has the molecular formula C10H19N3O4S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid
PubChem CID54933530
Molecular FormulaC10H19N3O4S
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC Name2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid
SMILESCC(C)NC(=O)NC(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C10H19N3O4S/c1-6(2)12-10(17)13-8(14)5-18-4-3-7(11)9(15)16/h6-7H,3-5,11H2,1-2H3,(H,15,16)(H2,12,13,14,17)
InChIKeyNUQMWSPQQMMMQT-UHFFFAOYSA-N
XLogP-0.24
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid (CID 54933530) is 2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid is CC(C)NC(=O)NC(=O)CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid?
The InChIKey is NUQMWSPQQMMMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4S/c1-6(2)12-10(17)13-8(14)5-18-4-3-7(11)9(15)16/h6-7H,3-5,11H2,1-2H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid?
2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid has a molecular weight of 277.35 g/mol, XLogP of -0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 54933530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).