(4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C29H27NO7 — CID 6578579

IUPAC(4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1
InChIInChI=1S/C29H27NO7/c1-3-19(2)26(30-29(33)35-17-20-10-6-4-7-11-20)28(32)37-22-14-15-23-24(16-22)34-18-25(27(23)31)36-21-12-8-5-9-13-21/h4-16,18-19,26H,3,17H2,1-2H3,(H,30,33)/t19-,26+/m1/s1
InChIKeyJAOJZEDUSCGTKU-BCHFMIIMSA-N
MW501.54 g/mol
LogP5.83
Rot. Bonds9

About (4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

(4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 6578579) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is (4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name(4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID6578579
Molecular FormulaC29H27NO7
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC Name(4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1
InChIInChI=1S/C29H27NO7/c1-3-19(2)26(30-29(33)35-17-20-10-6-4-7-11-20)28(32)37-22-14-15-23-24(16-22)34-18-25(27(23)31)36-21-12-8-5-9-13-21/h4-16,18-19,26H,3,17H2,1-2H3,(H,30,33)/t19-,26+/m1/s1
InChIKeyJAOJZEDUSCGTKU-BCHFMIIMSA-N
XLogP5.83
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 1287018
[3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 21204112
(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 9138539
benzyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxybutanoate
CID 23879037
(4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3841465
[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 92851479
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1182996
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
2-(4-oxo-3-phenoxychromen-7-yl)oxy-2-phenylacetic acid
CID 20994413

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of (4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 6578579) is (4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for (4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for (4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1.
What is the InChIKey of (4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is JAOJZEDUSCGTKU-BCHFMIIMSA-N. The full InChI is InChI=1S/C29H27NO7/c1-3-19(2)26(30-29(33)35-17-20-10-6-4-7-11-20)28(32)37-22-14-15-23-24(16-22)34-18-25(27(23)31)36-21-12-8-5-9-13-21/h4-16,18-19,26H,3,17H2,1-2H3,(H,30,33)/t19-,26+/m1/s1.
What are the key properties of (4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
(4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 501.54 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 6578579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).