4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid

C17H25N3O5S — CID 122085450

IUPAC4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCc1ccc(NC(=O)NC(C)(C)CCC(=O)O)cc1N1CCCS1(=O)=O
InChIInChI=1S/C17H25N3O5S/c1-12-5-6-13(11-14(12)20-9-4-10-26(20,24)25)18-16(23)19-17(2,3)8-7-15(21)22/h5-6,11H,4,7-10H2,1-3H3,(H,21,22)(H2,18,19,23)
InChIKeyADAIWSREWAWRDL-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.30
Rot. Bonds6

About 4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid

4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 122085450) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID122085450
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCc1ccc(NC(=O)NC(C)(C)CCC(=O)O)cc1N1CCCS1(=O)=O
InChIInChI=1S/C17H25N3O5S/c1-12-5-6-13(11-14(12)20-9-4-10-26(20,24)25)18-16(23)19-17(2,3)8-7-15(21)22/h5-6,11H,4,7-10H2,1-3H3,(H,21,22)(H2,18,19,23)
InChIKeyADAIWSREWAWRDL-UHFFFAOYSA-N
XLogP2.30
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-2-methylpentanamide
CID 119798780
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea
CID 110623135
ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate
CID 112505824
2-(cyclopropylmethylamino)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]acetamide
CID 119798756
4-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoylamino)pentanoic acid
CID 122094608
4-[[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122076240
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]thiophene-2-carboxamide
CID 71683874
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120635208
4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid
CID 122092019
5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119127765
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-2-(oxan-2-yl)acetamide
CID 110623141
4-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122075180

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid (CID 122085450) is 4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid is Cc1ccc(NC(=O)NC(C)(C)CCC(=O)O)cc1N1CCCS1(=O)=O.
What is the InChIKey of 4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is ADAIWSREWAWRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-12-5-6-13(11-14(12)20-9-4-10-26(20,24)25)18-16(23)19-17(2,3)8-7-15(21)22/h5-6,11H,4,7-10H2,1-3H3,(H,21,22)(H2,18,19,23).
What are the key properties of 4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid?
4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 383.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122085450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).