benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride

C21H21ClN2O5 — CID 74889748

IUPACbenzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H](N)CC(=O)OCc3ccccc3)ccc12.Cl
InChIInChI=1S/C21H20N2O5.ClH/c1-13-9-20(25)28-18-10-15(7-8-16(13)18)23-21(26)17(22)11-19(24)27-12-14-5-3-2-4-6-14;/h2-10,17H,11-12,22H2,1H3,(H,23,26);1H/t17-;/m0./s1
InChIKeySGLCCJOOVOOXHV-LMOVPXPDSA-N
MW416.86 g/mol
LogP2.92
Rot. Bonds6

About benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride

benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride (PubChem CID 74889748) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride
PubChem CID74889748
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Namebenzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H](N)CC(=O)OCc3ccccc3)ccc12.Cl
InChIInChI=1S/C21H20N2O5.ClH/c1-13-9-20(25)28-18-10-15(7-8-16(13)18)23-21(26)17(22)11-19(24)27-12-14-5-3-2-4-6-14;/h2-10,17H,11-12,22H2,1H3,(H,23,26);1H/t17-;/m0./s1
InChIKeySGLCCJOOVOOXHV-LMOVPXPDSA-N
XLogP2.92
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate
CID 122173666
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464
(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-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide
CID 71774819
2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 74319438
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 102601636
N-(4-methyl-2-oxochromen-7-yl)-2-phenoxypropanamide
CID 16551217
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 94865727
N-(4-methyl-2-oxochromen-7-yl)-2-phenylpentanamide
CID 16551195
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 54472666

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride?
The IUPAC name of benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride (CID 74889748) is benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride.
What is the SMILES notation for benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride?
The canonical SMILES for benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride is Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)CC(=O)OCc3ccccc3)ccc12.Cl.
What is the InChIKey of benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride?
The InChIKey is SGLCCJOOVOOXHV-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H20N2O5.ClH/c1-13-9-20(25)28-18-10-15(7-8-16(13)18)23-21(26)17(22)11-19(24)27-12-14-5-3-2-4-6-14;/h2-10,17H,11-12,22H2,1H3,(H,23,26);1H/t17-;/m0./s1.
What are the key properties of benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride?
benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride has a molecular weight of 416.86 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 74889748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).