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

C23H23NO6 — CID 8848206

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C23H23NO6/c1-14(2)22(24-20(26)10-15-6-4-3-5-7-15)23(28)29-13-16-11-21(27)30-19-12-17(25)8-9-18(16)19/h3-9,11-12,14,22,25H,10,13H2,1-2H3,(H,24,26)/t22-/m0/s1
InChIKeyDRBCLYCPGYLGOX-QFIPXVFZSA-N
MW409.44 g/mol
LogP2.93
Rot. Bonds7

About (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 8848206) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID8848206
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C23H23NO6/c1-14(2)22(24-20(26)10-15-6-4-3-5-7-15)23(28)29-13-16-11-21(27)30-19-12-17(25)8-9-18(16)19/h3-9,11-12,14,22,25H,10,13H2,1-2H3,(H,24,26)/t22-/m0/s1
InChIKeyDRBCLYCPGYLGOX-QFIPXVFZSA-N
XLogP2.93
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 41148930
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926473
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985800
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methyl-2-oxochromen-4-yl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 30112317
(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882489
(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573218
(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
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3288481
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
CID 89151804

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 8848206) is (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is DRBCLYCPGYLGOX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23NO6/c1-14(2)22(24-20(26)10-15-6-4-3-5-7-15)23(28)29-13-16-11-21(27)30-19-12-17(25)8-9-18(16)19/h3-9,11-12,14,22,25H,10,13H2,1-2H3,(H,24,26)/t22-/m0/s1.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 409.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 8848206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).