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

C14H15NO5S — CID 60920978

IUPAC2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
SMILESNC(CCSCc1cc(=O)oc2cc(O)ccc12)C(=O)O
InChIInChI=1S/C14H15NO5S/c15-11(14(18)19)3-4-21-7-8-5-13(17)20-12-6-9(16)1-2-10(8)12/h1-2,5-6,11,16H,3-4,7,15H2,(H,18,19)
InChIKeyVWNIPSDWRODZPM-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.53
Rot. Bonds6

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

2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid (PubChem CID 60920978) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
PubChem CID60920978
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
SMILESNC(CCSCc1cc(=O)oc2cc(O)ccc12)C(=O)O
InChIInChI=1S/C14H15NO5S/c15-11(14(18)19)3-4-21-7-8-5-13(17)20-12-6-9(16)1-2-10(8)12/h1-2,5-6,11,16H,3-4,7,15H2,(H,18,19)
InChIKeyVWNIPSDWRODZPM-UHFFFAOYSA-N
XLogP1.53
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60929413
7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one
CID 101379985
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
CID 42605597
2-amino-4-(7-methoxy-2-oxochromen-4-yl)butanoic acid
CID 72791619
(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid
CID 88589779
(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83195243
(2S)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83193373
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid
CID 102235108
(2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid
CID 6351511
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid
CID 43091417

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid (CID 60920978) is 2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid is NC(CCSCc1cc(=O)oc2cc(O)ccc12)C(=O)O.
What is the InChIKey of 2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid?
The InChIKey is VWNIPSDWRODZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c15-11(14(18)19)3-4-21-7-8-5-13(17)20-12-6-9(16)1-2-10(8)12/h1-2,5-6,11,16H,3-4,7,15H2,(H,18,19).
What are the key properties of 2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid?
2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid has a molecular weight of 309.34 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 60920978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).