2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid

C18H19N3O3S — CID 143236031

IUPAC2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)SCc1cccc(CC(N)C(=O)O)c1
InChIInChI=1S/C18H19N3O3S/c19-15(17(22)23)10-12-5-4-6-13(9-12)11-25-18(21)24-16(20)14-7-2-1-3-8-14/h1-9,15,20-21H,10-11,19H2,(H,22,23)/b20-16+,21-18+
InChIKeyLOFBGVLVDVMTEB-OBPCBVSQSA-N
MW357.44 g/mol
LogP2.85
Rot. Bonds6

About 2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid

2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid (PubChem CID 143236031) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid
PubChem CID143236031
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)SCc1cccc(CC(N)C(=O)O)c1
InChIInChI=1S/C18H19N3O3S/c19-15(17(22)23)10-12-5-4-6-13(9-12)11-25-18(21)24-16(20)14-7-2-1-3-8-14/h1-9,15,20-21H,10-11,19H2,(H,22,23)/b20-16+,21-18+
InChIKeyLOFBGVLVDVMTEB-OBPCBVSQSA-N
XLogP2.85
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.85
H-Bond Donors ≤ 54
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

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CID 150517437
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2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
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CID 22149659

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid (CID 143236031) is 2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid is [H]/N=C(\O/C(=N/[H])c1ccccc1)SCc1cccc(CC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is LOFBGVLVDVMTEB-OBPCBVSQSA-N. The full InChI is InChI=1S/C18H19N3O3S/c19-15(17(22)23)10-12-5-4-6-13(9-12)11-25-18(21)24-16(20)14-7-2-1-3-8-14/h1-9,15,20-21H,10-11,19H2,(H,22,23)/b20-16+,21-18+.
What are the key properties of 2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid?
2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 357.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 143236031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).