2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid

C18H19N3O4S — CID 67858378

IUPAC2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid
SMILESCSc1cccc(NC(=O)NCC(=O)N(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H19N3O4S/c1-26-15-9-5-6-13(10-15)20-18(25)19-11-16(22)21(12-17(23)24)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,23,24)(H2,19,20,25)
InChIKeyYTFFWCPTCDAFJS-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.65
Rot. Bonds7

About 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid

2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid (PubChem CID 67858378) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid
PubChem CID67858378
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid
SMILESCSc1cccc(NC(=O)NCC(=O)N(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H19N3O4S/c1-26-15-9-5-6-13(10-15)20-18(25)19-11-16(22)21(12-17(23)24)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,23,24)(H2,19,20,25)
InChIKeyYTFFWCPTCDAFJS-UHFFFAOYSA-N
XLogP2.65
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetic acid
CID 18951141
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
N-[2-(3-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-phenylacetamide
CID 14996931
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
N-[2-(benzylamino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-phenylacetamide
CID 14996884
1-(2,2-diphenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 3807651
2-[[3-(1-methoxyethyl)phenyl]carbamoylamino]-N-[2-(N-methylanilino)-2-oxoethyl]-N-phenylacetamide
CID 14997008
(E)-3-[3-[[2-(N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]prop-2-enoic acid
CID 14997027
2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 113308072
1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)urea
CID 110890355
1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea
CID 108895083
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 51094094

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid?
The IUPAC name of 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid (CID 67858378) is 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid?
The canonical SMILES for 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid is CSc1cccc(NC(=O)NCC(=O)N(CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid?
The InChIKey is YTFFWCPTCDAFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-26-15-9-5-6-13(10-15)20-18(25)19-11-16(22)21(12-17(23)24)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,23,24)(H2,19,20,25).
What are the key properties of 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid?
2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid has a molecular weight of 373.43 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetic acid is sourced from PubChem (CID 67858378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).