ethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate

C22H22N2O5 — CID 124548823

IUPACethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate
SMILESCCOC(=O)N[C@@H](CC(=O)Nc1ccc2c(C)cc(=O)oc2c1)c1ccccc1
InChIInChI=1S/C22H22N2O5/c1-3-28-22(27)24-18(15-7-5-4-6-8-15)13-20(25)23-16-9-10-17-14(2)11-21(26)29-19(17)12-16/h4-12,18H,3,13H2,1-2H3,(H,23,25)(H,24,27)/t18-/m0/s1
InChIKeyRRUXZWQLTCXVSV-SFHVURJKSA-N
MW394.43 g/mol
LogP3.92
Rot. Bonds6

About ethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate

ethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 124548823) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate
PubChem CID124548823
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Nameethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate
SMILESCCOC(=O)N[C@@H](CC(=O)Nc1ccc2c(C)cc(=O)oc2c1)c1ccccc1
InChIInChI=1S/C22H22N2O5/c1-3-28-22(27)24-18(15-7-5-4-6-8-15)13-20(25)23-16-9-10-17-14(2)11-21(26)29-19(17)12-16/h4-12,18H,3,13H2,1-2H3,(H,23,25)(H,24,27)/t18-/m0/s1
InChIKeyRRUXZWQLTCXVSV-SFHVURJKSA-N
XLogP3.92
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.92
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

N,N-dimethyl-3-[(4-methyl-2-oxochromen-7-yl)carbamoylamino]-3-phenylpropanamide
CID 47072840
(3R)-N-(4-methyl-2-oxochromen-7-yl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126341390
N-(4-methyl-2-oxochromen-7-yl)-2-phenylpentanamide
CID 16551195
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
benzyl N-[(3S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate
CID 11478207
1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-2-phenylpropyl]urea
CID 94756587
butyl N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 3690863
(3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
CID 102186404
benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride
CID 74889748
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide
CID 102005856

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of ethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate (CID 124548823) is ethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for ethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for ethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate is CCOC(=O)N[C@@H](CC(=O)Nc1ccc2c(C)cc(=O)oc2c1)c1ccccc1.
What is the InChIKey of ethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is RRUXZWQLTCXVSV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-28-22(27)24-18(15-7-5-4-6-8-15)13-20(25)23-16-9-10-17-14(2)11-21(26)29-19(17)12-16/h4-12,18H,3,13H2,1-2H3,(H,23,25)(H,24,27)/t18-/m0/s1.
What are the key properties of ethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate?
ethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 394.43 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 124548823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).