4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid

C11H23N3O5S — CID 61201867

IUPAC4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C11H23N3O5S/c1-9(2)14(8-4-5-10(15)16)11(17)12-6-7-13-20(3,18)19/h9,13H,4-8H2,1-3H3,(H,12,17)(H,15,16)
InChIKeyRKAYXDZAHFDCCL-UHFFFAOYSA-N
MW309.39 g/mol
LogP-0.18
Rot. Bonds9

About 4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid

4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid (PubChem CID 61201867) has the molecular formula C11H23N3O5S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid
PubChem CID61201867
Molecular FormulaC11H23N3O5S
Molecular Weight309.39 g/mol
Exact Mass309.14
IUPAC Name4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C11H23N3O5S/c1-9(2)14(8-4-5-10(15)16)11(17)12-6-7-13-20(3,18)19/h9,13H,4-8H2,1-3H3,(H,12,17)(H,15,16)
InChIKeyRKAYXDZAHFDCCL-UHFFFAOYSA-N
XLogP-0.18
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid (CID 61201867) is 4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)NCCNS(C)(=O)=O.
What is the InChIKey of 4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid?
The InChIKey is RKAYXDZAHFDCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O5S/c1-9(2)14(8-4-5-10(15)16)11(17)12-6-7-13-20(3,18)19/h9,13H,4-8H2,1-3H3,(H,12,17)(H,15,16).
What are the key properties of 4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid?
4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid has a molecular weight of 309.39 g/mol, XLogP of -0.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methanesulfonamido)ethylcarbamoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 61201867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).