(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide

C26H25N3O4 — CID 175862605

IUPAC(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide
SMILESCOc1ccc(N(C)c2cc3ccccc3oc2=O)cc1NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C26H25N3O4/c1-29(22-15-18-10-6-7-11-23(18)33-26(22)31)19-12-13-24(32-2)21(16-19)28-25(30)20(27)14-17-8-4-3-5-9-17/h3-13,15-16,20H,14,27H2,1-2H3,(H,28,30)/t20-/m0/s1
InChIKeyOGJAPDLVCPYBIG-FQEVSTJZSA-N
MW443.50 g/mol
LogP4.08
Rot. Bonds7

About (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide

(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide (PubChem CID 175862605) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide
PubChem CID175862605
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide
SMILESCOc1ccc(N(C)c2cc3ccccc3oc2=O)cc1NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C26H25N3O4/c1-29(22-15-18-10-6-7-11-23(18)33-26(22)31)19-12-13-24(32-2)21(16-19)28-25(30)20(27)14-17-8-4-3-5-9-17/h3-13,15-16,20H,14,27H2,1-2H3,(H,28,30)/t20-/m0/s1
InChIKeyOGJAPDLVCPYBIG-FQEVSTJZSA-N
XLogP4.08
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide (CID 175862605) is (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide is COc1ccc(N(C)c2cc3ccccc3oc2=O)cc1NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide?
The InChIKey is OGJAPDLVCPYBIG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-29(22-15-18-10-6-7-11-23(18)33-26(22)31)19-12-13-24(32-2)21(16-19)28-25(30)20(27)14-17-8-4-3-5-9-17/h3-13,15-16,20H,14,27H2,1-2H3,(H,28,30)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide?
(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-3-phenylpropanamide has a molecular weight of 443.50 g/mol, XLogP of 4.08, 7 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-3-yl)amino]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 175862605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).