2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid

C20H20N2O5S — CID 67569963

IUPAC2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid
SMILES[H]/N=C(\SC)c1ccc(C(=O)N[C@@H](C)C(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C20H20N2O5S/c1-12(18(25)13-7-9-16(10-8-13)27-11-17(23)24)22-20(26)15-5-3-14(4-6-15)19(21)28-2/h3-10,12,21H,11H2,1-2H3,(H,22,26)(H,23,24)/b21-19-/t12-/m0/s1
InChIKeyZDFYQKHLGKNAPV-UICJJRBLSA-N
MW400.46 g/mol
LogP2.84
Rot. Bonds8

About 2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid

2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid (PubChem CID 67569963) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid
PubChem CID67569963
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid
SMILES[H]/N=C(\SC)c1ccc(C(=O)N[C@@H](C)C(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C20H20N2O5S/c1-12(18(25)13-7-9-16(10-8-13)27-11-17(23)24)22-20(26)15-5-3-14(4-6-15)19(21)28-2/h3-10,12,21H,11H2,1-2H3,(H,22,26)(H,23,24)/b21-19-/t12-/m0/s1
InChIKeyZDFYQKHLGKNAPV-UICJJRBLSA-N
XLogP2.84
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
CID 173300553
2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid
CID 67569316
2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide
CID 67569315
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 67570146
2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
CID 173300651
2-[4-(2-aminopropanoyl)phenoxy]acetic acid;hydrochloride
CID 67570371
(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
CID 70050016
2-[4-[(2S)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]phenoxy]acetic acid
CID 67570091
2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid
CID 120538027
2-[4-(phenylcarbamoyl)phenoxy]acetic acid
CID 28762607
4-[4-(2-amino-2-oxoethoxy)phenyl]-3-methyl-4-oxobutanoic acid
CID 21249128

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid (CID 67569963) is 2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid is [H]/N=C(\SC)c1ccc(C(=O)N[C@@H](C)C(=O)c2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid?
The InChIKey is ZDFYQKHLGKNAPV-UICJJRBLSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12(18(25)13-7-9-16(10-8-13)27-11-17(23)24)22-20(26)15-5-3-14(4-6-15)19(21)28-2/h3-10,12,21H,11H2,1-2H3,(H,22,26)(H,23,24)/b21-19-/t12-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid?
2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid has a molecular weight of 400.46 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid is sourced from PubChem (CID 67569963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).