(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C24H25NO6 — CID 3481991

IUPAC(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCc1c(C)c2ccc(OC(=O)C(NC(=O)OCc3ccccc3)C(C)C)cc2oc1=O
InChIInChI=1S/C24H25NO6/c1-14(2)21(25-24(28)29-13-17-8-6-5-7-9-17)23(27)30-18-10-11-19-15(3)16(4)22(26)31-20(19)12-18/h5-12,14,21H,13H2,1-4H3,(H,25,28)
InChIKeyBBDPBUXBVXDCBN-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.27
Rot. Bonds6

About (3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 3481991) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is (3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID3481991
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCc1c(C)c2ccc(OC(=O)C(NC(=O)OCc3ccccc3)C(C)C)cc2oc1=O
InChIInChI=1S/C24H25NO6/c1-14(2)21(25-24(28)29-13-17-8-6-5-7-9-17)23(27)30-18-10-11-19-15(3)16(4)22(26)31-20(19)12-18/h5-12,14,21H,13H2,1-4H3,(H,25,28)
InChIKeyBBDPBUXBVXDCBN-UHFFFAOYSA-N
XLogP4.27
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
(4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 1287018
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2322884
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 2921184
(3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3847165
(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931558
(8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 122675562
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180770
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
CID 4202898
(2R)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 92509236
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 906552

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 3481991) is (3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is Cc1c(C)c2ccc(OC(=O)C(NC(=O)OCc3ccccc3)C(C)C)cc2oc1=O.
What is the InChIKey of (3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is BBDPBUXBVXDCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-14(2)21(25-24(28)29-13-17-8-6-5-7-9-17)23(27)30-18-10-11-19-15(3)16(4)22(26)31-20(19)12-18/h5-12,14,21H,13H2,1-4H3,(H,25,28).
What are the key properties of (3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 423.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 3481991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).