methyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate

C15H17NO4 — CID 134812929

IUPACmethyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate
SMILESCOC(=O)[C@@H](Nc1cc(=O)oc2ccccc12)C(C)C
InChIInChI=1S/C15H17NO4/c1-9(2)14(15(18)19-3)16-11-8-13(17)20-12-7-5-4-6-10(11)12/h4-9,14,16H,1-3H3/t14-/m0/s1
InChIKeyCAFXQQOWZMMZRY-AWEZNQCLSA-N
MW275.30 g/mol
LogP2.40
Rot. Bonds4

About methyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate

methyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate (PubChem CID 134812929) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate
PubChem CID134812929
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate
SMILESCOC(=O)[C@@H](Nc1cc(=O)oc2ccccc12)C(C)C
InChIInChI=1S/C15H17NO4/c1-9(2)14(15(18)19-3)16-11-8-13(17)20-12-7-5-4-6-10(11)12/h4-9,14,16H,1-3H3/t14-/m0/s1
InChIKeyCAFXQQOWZMMZRY-AWEZNQCLSA-N
XLogP2.40
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate (CID 134812929) is methyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate is COC(=O)[C@@H](Nc1cc(=O)oc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate?
The InChIKey is CAFXQQOWZMMZRY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9(2)14(15(18)19-3)16-11-8-13(17)20-12-7-5-4-6-10(11)12/h4-9,14,16H,1-3H3/t14-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate?
methyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate has a molecular weight of 275.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(2-oxochromen-4-yl)amino]butanoate is sourced from PubChem (CID 134812929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).