4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid

C17H24N2O5S — CID 122088062

IUPAC4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCOC(=O)CCSc1cccc(NC(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C17H24N2O5S/c1-17(2,9-7-14(20)21)19-16(23)18-12-5-4-6-13(11-12)25-10-8-15(22)24-3/h4-6,11H,7-10H2,1-3H3,(H,20,21)(H2,18,19,23)
InChIKeyNCSOTNYRGSCEPS-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.11
Rot. Bonds9

About 4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid

4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 122088062) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID122088062
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCOC(=O)CCSc1cccc(NC(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C17H24N2O5S/c1-17(2,9-7-14(20)21)19-16(23)18-12-5-4-6-13(11-12)25-10-8-15(22)24-3/h4-6,11H,7-10H2,1-3H3,(H,20,21)(H2,18,19,23)
InChIKeyNCSOTNYRGSCEPS-UHFFFAOYSA-N
XLogP3.11
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107809515
4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122079578
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122086280
4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122076618
4-[(4-fluoro-3-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 114840334
4-methyl-4-[(3-pyrazol-1-ylphenyl)carbamoylamino]pentanoic acid
CID 122076454
4-methyl-4-[(3-pyridin-2-yloxyphenyl)carbamoylamino]pentanoic acid
CID 122085969
4-methyl-4-[[3-(2-oxoazetidin-1-yl)phenyl]carbamoylamino]pentanoic acid
CID 122092164
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 66347189
4-[[3-(butan-2-ylsulfamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122087045

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid (CID 122088062) is 4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid is COC(=O)CCSc1cccc(NC(=O)NC(C)(C)CCC(=O)O)c1.
What is the InChIKey of 4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is NCSOTNYRGSCEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-17(2,9-7-14(20)21)19-16(23)18-12-5-4-6-13(11-12)25-10-8-15(22)24-3/h4-6,11H,7-10H2,1-3H3,(H,20,21)(H2,18,19,23).
What are the key properties of 4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid?
4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 368.46 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methoxy-3-oxopropyl)sulfanylphenyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122088062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).