(2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid

C9H18N4O6S — CID 106340374

IUPAC(2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid
SMILESCS(=O)(=O)NCCCNC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C9H18N4O6S/c1-20(18,19)12-4-2-3-11-9(17)13-6(8(15)16)5-7(10)14/h6,12H,2-5H2,1H3,(H2,10,14)(H,15,16)(H2,11,13,17)/t6-/m1/s1
InChIKeyUPTOYMMPGXFVEZ-ZCFIWIBFSA-N
MW310.33 g/mol
LogP-2.45
Rot. Bonds9

About (2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 106340374) has the molecular formula C9H18N4O6S and a molecular weight of 310.33 g/mol. Its IUPAC name is (2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid
PubChem CID106340374
Molecular FormulaC9H18N4O6S
Molecular Weight310.33 g/mol
Exact Mass310.09
IUPAC Name(2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid
SMILESCS(=O)(=O)NCCCNC(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C9H18N4O6S/c1-20(18,19)12-4-2-3-11-9(17)13-6(8(15)16)5-7(10)14/h6,12H,2-5H2,1H3,(H2,10,14)(H,15,16)(H2,11,13,17)/t6-/m1/s1
InChIKeyUPTOYMMPGXFVEZ-ZCFIWIBFSA-N
XLogP-2.45
TPSA167.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 5-2.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340386
2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid
CID 106340387
4-amino-2-(3-methylsulfanylpropylcarbamoylamino)-4-oxobutanoic acid
CID 63957721
4-amino-2-(2-methylsulfanylethylcarbamoylamino)-4-oxobutanoic acid
CID 63957476
3-hydroxy-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
CID 61202621
3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid
CID 106340277
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340266
4-amino-4-oxo-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004390
(2S)-4-amino-2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]-4-oxobutanoic acid
CID 63859891
2-[2-(methanesulfonamido)ethylcarbamoylamino]hexanoic acid
CID 61200748
2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid
CID 61201865

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid (CID 106340374) is (2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid is CS(=O)(=O)NCCCNC(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is UPTOYMMPGXFVEZ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H18N4O6S/c1-20(18,19)12-4-2-3-11-9(17)13-6(8(15)16)5-7(10)14/h6,12H,2-5H2,1H3,(H2,10,14)(H,15,16)(H2,11,13,17)/t6-/m1/s1.
What are the key properties of (2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 310.33 g/mol, XLogP of -2.45, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 106340374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).