2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

C26H31N3O4S — CID 70051942

IUPAC2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESNC1(CCO)c2ccc(C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2CCC1CC(=O)O
InChIInChI=1S/C26H31N3O4S/c27-26(9-12-30)22(16-24(31)32)7-5-20-15-21(6-8-23(20)26)25(33)19-3-1-18(2-4-19)17-28-29-10-13-34-14-11-29/h1-4,6,8,15,17,22,30H,5,7,9-14,16,27H2,(H,31,32)
InChIKeyBHRPUIRWRZGWDZ-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.87
Rot. Bonds8

About 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (PubChem CID 70051942) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
PubChem CID70051942
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESNC1(CCO)c2ccc(C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2CCC1CC(=O)O
InChIInChI=1S/C26H31N3O4S/c27-26(9-12-30)22(16-24(31)32)7-5-20-15-21(6-8-23(20)26)25(33)19-3-1-18(2-4-19)17-28-29-10-13-34-14-11-29/h1-4,6,8,15,17,22,30H,5,7,9-14,16,27H2,(H,31,32)
InChIKeyBHRPUIRWRZGWDZ-UHFFFAOYSA-N
XLogP2.87
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (CID 70051942) is 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is NC1(CCO)c2ccc(C(=O)c3ccc(C=NN4CCSCC4)cc3)cc2CCC1CC(=O)O.
What is the InChIKey of 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The InChIKey is BHRPUIRWRZGWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c27-26(9-12-30)22(16-24(31)32)7-5-20-15-21(6-8-23(20)26)25(33)19-3-1-18(2-4-19)17-28-29-10-13-34-14-11-29/h1-4,6,8,15,17,22,30H,5,7,9-14,16,27H2,(H,31,32).
What are the key properties of 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid has a molecular weight of 481.62 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-1-(2-hydroxyethyl)-6-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is sourced from PubChem (CID 70051942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).