4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid

C12H24N2O4S — CID 113488013

IUPAC4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)NCCCS(C)=O)C(=O)O
InChIInChI=1S/C12H24N2O4S/c1-9(2)7-10(11(15)16)8-14-12(17)13-5-4-6-19(3)18/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyQIEBWCJFZSXPNY-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.80
Rot. Bonds9

About 4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid

4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid (PubChem CID 113488013) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid
PubChem CID113488013
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)NCCCS(C)=O)C(=O)O
InChIInChI=1S/C12H24N2O4S/c1-9(2)7-10(11(15)16)8-14-12(17)13-5-4-6-19(3)18/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyQIEBWCJFZSXPNY-UHFFFAOYSA-N
XLogP0.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-4-methylpentanoic acid
CID 83113400
4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]pentanoic acid
CID 83143719
2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid
CID 107817347
2-[(2-but-3-enoxyethylcarbamoylamino)methyl]-4-methylpentanoic acid
CID 106404779
2-methoxy-3-(2-methylsulfinylethylcarbamoylamino)propanoic acid
CID 106110510
2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid
CID 106040584
(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902504
4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid
CID 122127985
1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea
CID 110910125
2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
CID 66166957
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
4-methyl-2-[(2,2,4-trimethylpentanoylamino)methyl]pentanoic acid
CID 120688025

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid (CID 113488013) is 4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid is CC(C)CC(CNC(=O)NCCCS(C)=O)C(=O)O.
What is the InChIKey of 4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid?
The InChIKey is QIEBWCJFZSXPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-9(2)7-10(11(15)16)8-14-12(17)13-5-4-6-19(3)18/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid?
4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid has a molecular weight of 292.40 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-methylsulfinylpropylcarbamoylamino)methyl]pentanoic acid is sourced from PubChem (CID 113488013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).