(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate

C24H25NO6 — CID 8882489

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C24H25NO6/c1-14(25-22(28)15-5-7-17(8-6-15)24(2,3)4)23(29)30-13-16-11-21(27)31-20-12-18(26)9-10-19(16)20/h5-12,14,26H,13H2,1-4H3,(H,25,28)/t14-/m0/s1
InChIKeyIHDGOILZRIJITE-AWEZNQCLSA-N
MW423.47 g/mol
LogP3.66
Rot. Bonds5

About (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate

(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate (PubChem CID 8882489) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
PubChem CID8882489
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C24H25NO6/c1-14(25-22(28)15-5-7-17(8-6-15)24(2,3)4)23(29)30-13-16-11-21(27)31-20-12-18(26)9-10-19(16)20/h5-12,14,26H,13H2,1-4H3,(H,25,28)/t14-/m0/s1
InChIKeyIHDGOILZRIJITE-AWEZNQCLSA-N
XLogP3.66
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3288481
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 4001367
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888752
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(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
(7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646970
(7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 30421508
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848206
(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-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926473
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
CID 30402357
(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83195243

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate (CID 8882489) is (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate is C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The InChIKey is IHDGOILZRIJITE-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25NO6/c1-14(25-22(28)15-5-7-17(8-6-15)24(2,3)4)23(29)30-13-16-11-21(27)31-20-12-18(26)9-10-19(16)20/h5-12,14,26H,13H2,1-4H3,(H,25,28)/t14-/m0/s1.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate has a molecular weight of 423.47 g/mol, XLogP of 3.66, 5 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)-2-[(4-tert-butylbenzoyl)amino]propanoate is sourced from PubChem (CID 8882489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).