2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid

C10H19N3O5S — CID 106340387

IUPAC2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid
SMILESC=CCC(NC(=O)NCCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19N3O5S/c1-3-5-8(9(14)15)13-10(16)11-6-4-7-12-19(2,17)18/h3,8,12H,1,4-7H2,2H3,(H,14,15)(H2,11,13,16)
InChIKeyXKLCGMYDBPIOBQ-UHFFFAOYSA-N
MW293.35 g/mol
LogP-0.75
Rot. Bonds9

About 2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid

2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid (PubChem CID 106340387) has the molecular formula C10H19N3O5S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid
PubChem CID106340387
Molecular FormulaC10H19N3O5S
Molecular Weight293.35 g/mol
Exact Mass293.10
IUPAC Name2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid
SMILESC=CCC(NC(=O)NCCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19N3O5S/c1-3-5-8(9(14)15)13-10(16)11-6-4-7-12-19(2,17)18/h3,8,12H,1,4-7H2,2H3,(H,14,15)(H2,11,13,16)
InChIKeyXKLCGMYDBPIOBQ-UHFFFAOYSA-N
XLogP-0.75
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340386
(2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid
CID 106340374
3-hydroxy-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
CID 61202621
3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid
CID 106340277
(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340266
2-[2-(methanesulfonamido)ethylcarbamoylamino]hexanoic acid
CID 61200748
2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid
CID 61201865
6-[3-(methanesulfonamido)propylcarbamoylamino]-6-oxohexanoic acid
CID 106340011
(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 107827205
2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid
CID 114114312
2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid
CID 106330764
2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid
CID 114101302

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid?
The IUPAC name of 2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid (CID 106340387) is 2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid.
What is the SMILES notation for 2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid?
The canonical SMILES for 2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid is C=CCC(NC(=O)NCCCNS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid?
The InChIKey is XKLCGMYDBPIOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O5S/c1-3-5-8(9(14)15)13-10(16)11-6-4-7-12-19(2,17)18/h3,8,12H,1,4-7H2,2H3,(H,14,15)(H2,11,13,16).
What are the key properties of 2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid?
2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid has a molecular weight of 293.35 g/mol, XLogP of -0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid is sourced from PubChem (CID 106340387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).