2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid

C11H15N5O3S — CID 23329786

IUPAC2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid
SMILES[H]/N=C(\N=C(N)N)SCc1cc(C(N)C(=O)O)ccc1O
InChIInChI=1S/C11H15N5O3S/c12-8(9(18)19)5-1-2-7(17)6(3-5)4-20-11(15)16-10(13)14/h1-3,8,17H,4,12H2,(H,18,19)(H5,13,14,15,16)
InChIKeyXHDLGHQHFCCBFN-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.08
Rot. Bonds4

About 2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid

2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid (PubChem CID 23329786) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid
PubChem CID23329786
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC Name2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid
SMILES[H]/N=C(\N=C(N)N)SCc1cc(C(N)C(=O)O)ccc1O
InChIInChI=1S/C11H15N5O3S/c12-8(9(18)19)5-1-2-7(17)6(3-5)4-20-11(15)16-10(13)14/h1-3,8,17H,4,12H2,(H,18,19)(H5,13,14,15,16)
InChIKeyXHDLGHQHFCCBFN-UHFFFAOYSA-N
XLogP-0.08
TPSA171.80 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid (CID 23329786) is 2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid is [H]/N=C(\N=C(N)N)SCc1cc(C(N)C(=O)O)ccc1O.
What is the InChIKey of 2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid?
The InChIKey is XHDLGHQHFCCBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S/c12-8(9(18)19)5-1-2-7(17)6(3-5)4-20-11(15)16-10(13)14/h1-3,8,17H,4,12H2,(H,18,19)(H5,13,14,15,16).
What are the key properties of 2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid?
2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid has a molecular weight of 297.34 g/mol, XLogP of -0.08, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 23329786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).