(7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

C23H24N2O5 — CID 41148930

IUPAC(7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCc1ccc2c(COC(=O)[C@@H](NC(=O)Nc3ccccc3)C(C)C)cc(=O)oc2c1
InChIInChI=1S/C23H24N2O5/c1-14(2)21(25-23(28)24-17-7-5-4-6-8-17)22(27)29-13-16-12-20(26)30-19-11-15(3)9-10-18(16)19/h4-12,14,21H,13H2,1-3H3,(H2,24,25,28)/t21-/m0/s1
InChIKeyHINWALRBKJBZDM-NRFANRHFSA-N
MW408.45 g/mol
LogP3.99
Rot. Bonds6

About (7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

(7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 41148930) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID41148930
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCc1ccc2c(COC(=O)[C@@H](NC(=O)Nc3ccccc3)C(C)C)cc(=O)oc2c1
InChIInChI=1S/C23H24N2O5/c1-14(2)21(25-23(28)24-17-7-5-4-6-8-17)22(27)29-13-16-12-20(26)30-19-11-15(3)9-10-18(16)19/h4-12,14,21H,13H2,1-3H3,(H2,24,25,28)/t21-/m0/s1
InChIKeyHINWALRBKJBZDM-NRFANRHFSA-N
XLogP3.99
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3288481
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848206
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
CID 2582002
(2-chlorophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617147
(7-methyl-2-oxochromen-4-yl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 30112317
N-[4-[(7-methyl-2-oxochromen-4-yl)methoxy]phenyl]acetamide
CID 11738812
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981667
(7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306248
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
CID 4690964
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-methyl-2-(phenylcarbamoylamino)butanoate
CID 42899690

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 41148930) is (7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is Cc1ccc2c(COC(=O)[C@@H](NC(=O)Nc3ccccc3)C(C)C)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is HINWALRBKJBZDM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14(2)21(25-23(28)24-17-7-5-4-6-8-17)22(27)29-13-16-12-20(26)30-19-11-15(3)9-10-18(16)19/h4-12,14,21H,13H2,1-3H3,(H2,24,25,28)/t21-/m0/s1.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
(7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 408.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 41148930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).