tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate

C18H22N2O5 — CID 122173666

IUPACtert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate
SMILESCc1cc(=O)oc2cc(NC(=O)[C@H](N)CC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C18H22N2O5/c1-10-7-15(21)24-14-8-11(5-6-12(10)14)20-17(23)13(19)9-16(22)25-18(2,3)4/h5-8,13H,9,19H2,1-4H3,(H,20,23)/t13-/m1/s1
InChIKeyISJTVSWMMWLGJF-CYBMUJFWSA-N
MW346.38 g/mol
LogP2.10
Rot. Bonds4

About tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate

tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate (PubChem CID 122173666) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate
PubChem CID122173666
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nametert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate
SMILESCc1cc(=O)oc2cc(NC(=O)[C@H](N)CC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C18H22N2O5/c1-10-7-15(21)24-14-8-11(5-6-12(10)14)20-17(23)13(19)9-16(22)25-18(2,3)4/h5-8,13H,9,19H2,1-4H3,(H,20,23)/t13-/m1/s1
InChIKeyISJTVSWMMWLGJF-CYBMUJFWSA-N
XLogP2.10
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate with MolForge

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Related Compounds

benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride
CID 74889748
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide
CID 71774819
tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 112758124
2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 74319438
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide
CID 102005856
(2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride
CID 129319301
benzyl (3S)-4-[(4-methyl-2-oxochromen-7-yl)amino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 10325289
[(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 146254066
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
tert-butyl N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]carbamate
CID 134137608
1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea
CID 110749119

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate (CID 122173666) is tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate is Cc1cc(=O)oc2cc(NC(=O)[C@H](N)CC(=O)OC(C)(C)C)ccc12.
What is the InChIKey of tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate?
The InChIKey is ISJTVSWMMWLGJF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-10-7-15(21)24-14-8-11(5-6-12(10)14)20-17(23)13(19)9-16(22)25-18(2,3)4/h5-8,13H,9,19H2,1-4H3,(H,20,23)/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate?
tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate has a molecular weight of 346.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 122173666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).