4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid

C12H15ClN2O3S — CID 43304528

IUPAC4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid
SMILESNc1cccc(Cl)c1SCC(=O)NCCCC(=O)O
InChIInChI=1S/C12H15ClN2O3S/c13-8-3-1-4-9(14)12(8)19-7-10(16)15-6-2-5-11(17)18/h1,3-4H,2,5-7,14H2,(H,15,16)(H,17,18)
InChIKeyBZXZANFAFCBQHQ-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.00
Rot. Bonds7

About 4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid

4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 43304528) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID43304528
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid
SMILESNc1cccc(Cl)c1SCC(=O)NCCCC(=O)O
InChIInChI=1S/C12H15ClN2O3S/c13-8-3-1-4-9(14)12(8)19-7-10(16)15-6-2-5-11(17)18/h1,3-4H,2,5-7,14H2,(H,15,16)(H,17,18)
InChIKeyBZXZANFAFCBQHQ-UHFFFAOYSA-N
XLogP2.00
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-6-chlorophenyl)sulfanyl-N-benzylacetamide
CID 43304833
2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232
2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 43304981
2-(2-amino-6-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 43304736
2-(2-amino-6-chlorophenyl)sulfanyl-N-cycloheptylacetamide
CID 43304756
4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide
CID 63891216
4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid
CID 79532834
2-(2-amino-6-chlorophenyl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
CID 43304715
2-(2-amino-6-chlorophenyl)sulfanyl-N-(4-bromophenyl)acetamide
CID 43304961
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 43169836
4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43092004

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid (CID 43304528) is 4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid is Nc1cccc(Cl)c1SCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is BZXZANFAFCBQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c13-8-3-1-4-9(14)12(8)19-7-10(16)15-6-2-5-11(17)18/h1,3-4H,2,5-7,14H2,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid?
4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 302.78 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 43304528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).