(2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide

C24H28N2O6 — CID 170454003

IUPAC(2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide
SMILESCOc1cc2oc(-c3cccc(NC(=O)[C@@H](N)CC(C)C)c3)cc(=O)c2c(OC)c1OC
InChIInChI=1S/C24H28N2O6/c1-13(2)9-16(25)24(28)26-15-8-6-7-14(10-15)18-11-17(27)21-19(32-18)12-20(29-3)22(30-4)23(21)31-5/h6-8,10-13,16H,9,25H2,1-5H3,(H,26,28)/t16-/m0/s1
InChIKeySEXBYJYYSKUQJH-INIZCTEOSA-N
MW440.50 g/mol
LogP3.80
Rot. Bonds8

About (2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide

(2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide (PubChem CID 170454003) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide
PubChem CID170454003
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name(2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide
SMILESCOc1cc2oc(-c3cccc(NC(=O)[C@@H](N)CC(C)C)c3)cc(=O)c2c(OC)c1OC
InChIInChI=1S/C24H28N2O6/c1-13(2)9-16(25)24(28)26-15-8-6-7-14(10-15)18-11-17(27)21-19(32-18)12-20(29-3)22(30-4)23(21)31-5/h6-8,10-13,16H,9,25H2,1-5H3,(H,26,28)/t16-/m0/s1
InChIKeySEXBYJYYSKUQJH-INIZCTEOSA-N
XLogP3.80
TPSA113.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]pentan-2-yl]carbamate
CID 170453963
N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 155511534
2-amino-4-methyl-N-(3,4,5-trimethoxyphenyl)pentanamide
CID 24710340
(2S)-3-methyl-2-[[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)benzoyl]amino]butanoic acid
CID 171716791
(2S)-2-amino-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]pentanamide
CID 61180352
ethyl 2-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)anilino]acetate
CID 66783370
2-amino-N-(4-methoxynaphthalen-2-yl)-4-methylpentanamide;hydrochloride
CID 3014281
2-amino-N-(3-hydroxy-4-methoxyphenyl)-4-methylpentanamide
CID 43710840
(2S)-2-amino-N-(3-aminophenyl)-4-methylpentanamide
CID 110482503
(2S)-2-amino-4-methyl-N-(3-methylphenyl)pentanamide
CID 22691033
2-amino-4-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]pentanamide
CID 43711252
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide?
The IUPAC name of (2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide (CID 170454003) is (2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide is COc1cc2oc(-c3cccc(NC(=O)[C@@H](N)CC(C)C)c3)cc(=O)c2c(OC)c1OC.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide?
The InChIKey is SEXBYJYYSKUQJH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-13(2)9-16(25)24(28)26-15-8-6-7-14(10-15)18-11-17(27)21-19(32-18)12-20(29-3)22(30-4)23(21)31-5/h6-8,10-13,16H,9,25H2,1-5H3,(H,26,28)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide?
(2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide has a molecular weight of 440.50 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[3-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]pentanamide is sourced from PubChem (CID 170454003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).