tert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

C24H26N2O5 — CID 18644347

IUPACtert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1c(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c(=O)oc2cc(N)ccc12
InChIInChI=1S/C24H26N2O5/c1-14-17-11-10-16(25)13-19(17)30-22(28)20(14)21(27)18(12-15-8-6-5-7-9-15)26-23(29)31-24(2,3)4/h5-11,13,18H,12,25H2,1-4H3,(H,26,29)/t18-/m0/s1
InChIKeyFEXDORKBYHNWTD-SFHVURJKSA-N
MW422.48 g/mol
LogP4.00
Rot. Bonds5

About tert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18644347) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18644347
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Nametert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1c(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c(=O)oc2cc(N)ccc12
InChIInChI=1S/C24H26N2O5/c1-14-17-11-10-16(25)13-19(17)30-22(28)20(14)21(27)18(12-15-8-6-5-7-9-15)26-23(29)31-24(2,3)4/h5-11,13,18H,12,25H2,1-4H3,(H,26,29)/t18-/m0/s1
InChIKeyFEXDORKBYHNWTD-SFHVURJKSA-N
XLogP4.00
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18644347) is tert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1c(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c(=O)oc2cc(N)ccc12.
What is the InChIKey of tert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is FEXDORKBYHNWTD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-14-17-11-10-16(25)13-19(17)30-22(28)20(14)21(27)18(12-15-8-6-5-7-9-15)26-23(29)31-24(2,3)4/h5-11,13,18H,12,25H2,1-4H3,(H,26,29)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 422.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(7-amino-4-methyl-2-oxochromen-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18644347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).