2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid

C10H18N2O6S — CID 169247579

IUPAC2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid
SMILESCC(C)C(NSNC(=O)OCCCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O6S/c1-6(2)8(9(15)16)11-19-12-10(17)18-5-3-4-7(13)14/h6,8,11H,3-5H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyIJANLXXZGRZIKA-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.84
Rot. Bonds9

About 2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid

2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid (PubChem CID 169247579) has the molecular formula C10H18N2O6S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid
PubChem CID169247579
Molecular FormulaC10H18N2O6S
Molecular Weight294.33 g/mol
Exact Mass294.09
IUPAC Name2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid
SMILESCC(C)C(NSNC(=O)OCCCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O6S/c1-6(2)8(9(15)16)11-19-12-10(17)18-5-3-4-7(13)14/h6,8,11H,3-5H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyIJANLXXZGRZIKA-UHFFFAOYSA-N
XLogP0.84
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid (CID 169247579) is 2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid is CC(C)C(NSNC(=O)OCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid?
The InChIKey is IJANLXXZGRZIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O6S/c1-6(2)8(9(15)16)11-19-12-10(17)18-5-3-4-7(13)14/h6,8,11H,3-5H2,1-2H3,(H,12,17)(H,13,14)(H,15,16).
What are the key properties of 2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid?
2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid has a molecular weight of 294.33 g/mol, XLogP of 0.84, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid is sourced from PubChem (CID 169247579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).