2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid

C12H16N2O4S — CID 114212634

IUPAC2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid
SMILESCOc1ccc(NC(=O)NC(CCS)C(=O)O)cc1
InChIInChI=1S/C12H16N2O4S/c1-18-9-4-2-8(3-5-9)13-12(17)14-10(6-7-19)11(15)16/h2-5,10,19H,6-7H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyCSMMAYYTSOOQBK-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.59
Rot. Bonds6

About 2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid

2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid (PubChem CID 114212634) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid
PubChem CID114212634
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid
SMILESCOc1ccc(NC(=O)NC(CCS)C(=O)O)cc1
InChIInChI=1S/C12H16N2O4S/c1-18-9-4-2-8(3-5-9)13-12(17)14-10(6-7-19)11(15)16/h2-5,10,19H,6-7H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyCSMMAYYTSOOQBK-UHFFFAOYSA-N
XLogP1.59
TPSA87.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 107823889
2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469978
2-[(4-propoxyphenyl)carbamoylamino]pentanoic acid
CID 62328876
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042
2-[[4-(difluoromethoxy)phenyl]carbamoylamino]pentanoic acid
CID 61194078
1,3-bis(4-methoxyphenyl)urea
CID 139045428
3-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 16772859
1-(4-methoxyphenyl)-3-(1-phenylpropyl)urea
CID 6469359
(2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid
CID 139604971
2-[(3-methoxyphenyl)carbamoylamino]pentanedioic acid
CID 61191979
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140
1-benzhydryl-3-(4-methoxyphenyl)urea
CID 11602403

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid (CID 114212634) is 2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid is COc1ccc(NC(=O)NC(CCS)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid?
The InChIKey is CSMMAYYTSOOQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-18-9-4-2-8(3-5-9)13-12(17)14-10(6-7-19)11(15)16/h2-5,10,19H,6-7H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid?
2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid has a molecular weight of 284.34 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 114212634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).