2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid

C14H14BrNO4S — CID 60929413

IUPAC2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
SMILESNC(CCSCc1cc(=O)oc2cc(Br)ccc12)C(=O)O
InChIInChI=1S/C14H14BrNO4S/c15-9-1-2-10-8(5-13(17)20-12(10)6-9)7-21-4-3-11(16)14(18)19/h1-2,5-6,11H,3-4,7,16H2,(H,18,19)
InChIKeyCARJHAXCICGILF-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.59
Rot. Bonds6

About 2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid

2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid (PubChem CID 60929413) has the molecular formula C14H14BrNO4S and a molecular weight of 372.24 g/mol. Its IUPAC name is 2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
PubChem CID60929413
Molecular FormulaC14H14BrNO4S
Molecular Weight372.24 g/mol
Exact Mass370.98
IUPAC Name2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
SMILESNC(CCSCc1cc(=O)oc2cc(Br)ccc12)C(=O)O
InChIInChI=1S/C14H14BrNO4S/c15-9-1-2-10-8(5-13(17)20-12(10)6-9)7-21-4-3-11(16)14(18)19/h1-2,5-6,11H,3-4,7,16H2,(H,18,19)
InChIKeyCARJHAXCICGILF-UHFFFAOYSA-N
XLogP2.59
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60920978
4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one
CID 66219537
7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one
CID 66104458
2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
CID 72791619
2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 62638707
7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one
CID 78765403
(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid
CID 88589779
7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one
CID 101379985
4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one
CID 102630516
4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one
CID 106678595
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid
CID 43091417
2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid
CID 102235108

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid (CID 60929413) is 2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid is NC(CCSCc1cc(=O)oc2cc(Br)ccc12)C(=O)O.
What is the InChIKey of 2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid?
The InChIKey is CARJHAXCICGILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S/c15-9-1-2-10-8(5-13(17)20-12(10)6-9)7-21-4-3-11(16)14(18)19/h1-2,5-6,11H,3-4,7,16H2,(H,18,19).
What are the key properties of 2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid?
2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid has a molecular weight of 372.24 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 60929413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).