(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide

C25H23N3O4 — CID 167438387

IUPAC(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1NC(=O)[C@@H](N)c1ccccc1
InChIInChI=1S/C25H23N3O4/c1-28(20-15-23(29)32-21-11-7-6-10-18(20)21)17-12-13-22(31-2)19(14-17)27-25(30)24(26)16-8-4-3-5-9-16/h3-15,24H,26H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyJYINRWYCXBYZAS-DEOSSOPVSA-N
MW429.48 g/mol
LogP4.21
Rot. Bonds6

About (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide

(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide (PubChem CID 167438387) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide
PubChem CID167438387
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1NC(=O)[C@@H](N)c1ccccc1
InChIInChI=1S/C25H23N3O4/c1-28(20-15-23(29)32-21-11-7-6-10-18(20)21)17-12-13-22(31-2)19(14-17)27-25(30)24(26)16-8-4-3-5-9-16/h3-15,24H,26H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKeyJYINRWYCXBYZAS-DEOSSOPVSA-N
XLogP4.21
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.21
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

N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-(propan-2-ylamino)propanamide
CID 175380473
methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate
CID 135259626
(2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide
CID 175862582
formaldehyde;4-[4-methoxy-N-methyl-3-(methylamino)anilino]chromen-2-one
CID 145279050
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]pent-4-enamide
CID 135265412
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]heptanamide
CID 135259614
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 175389088
4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one
CID 175576953
(2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 167438435
methoxymethane;4-[4-methoxy-N-methyl-3-(methylamino)anilino]chromen-2-one;pentanedial
CID 145279080
(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide
CID 175862605
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate
CID 135265494

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide?
The IUPAC name of (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide (CID 167438387) is (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide is COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1NC(=O)[C@@H](N)c1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide?
The InChIKey is JYINRWYCXBYZAS-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-28(20-15-23(29)32-21-11-7-6-10-18(20)21)17-12-13-22(31-2)19(14-17)27-25(30)24(26)16-8-4-3-5-9-16/h3-15,24H,26H2,1-2H3,(H,27,30)/t24-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide?
(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide has a molecular weight of 429.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide is sourced from PubChem (CID 167438387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).