(2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid

C25H28N2O6 — CID 118389517

IUPAC(2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid
SMILESCC(Cc1c(CC(C)[C@H](N)C(=O)O)ccc2c(=O)cc(-c3ccccc3)oc12)C(N)C(=O)O
InChIInChI=1S/C25H28N2O6/c1-13(21(26)24(29)30)10-16-8-9-17-19(28)12-20(15-6-4-3-5-7-15)33-23(17)18(16)11-14(2)22(27)25(31)32/h3-9,12-14,21-22H,10-11,26-27H2,1-2H3,(H,29,30)(H,31,32)/t13?,14?,21-,22?/m0/s1
InChIKeySPGYCWVFLHRBNM-HWPXRNKFSA-N
MW452.51 g/mol
LogP2.64
Rot. Bonds9

About (2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid

(2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid (PubChem CID 118389517) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid
PubChem CID118389517
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name(2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid
SMILESCC(Cc1c(CC(C)[C@H](N)C(=O)O)ccc2c(=O)cc(-c3ccccc3)oc12)C(N)C(=O)O
InChIInChI=1S/C25H28N2O6/c1-13(21(26)24(29)30)10-16-8-9-17-19(28)12-20(15-6-4-3-5-7-15)33-23(17)18(16)11-14(2)22(27)25(31)32/h3-9,12-14,21-22H,10-11,26-27H2,1-2H3,(H,29,30)(H,31,32)/t13?,14?,21-,22?/m0/s1
InChIKeySPGYCWVFLHRBNM-HWPXRNKFSA-N
XLogP2.64
TPSA156.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid (CID 118389517) is (2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid is CC(Cc1c(CC(C)[C@H](N)C(=O)O)ccc2c(=O)cc(-c3ccccc3)oc12)C(N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid?
The InChIKey is SPGYCWVFLHRBNM-HWPXRNKFSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-13(21(26)24(29)30)10-16-8-9-17-19(28)12-20(15-6-4-3-5-7-15)33-23(17)18(16)11-14(2)22(27)25(31)32/h3-9,12-14,21-22H,10-11,26-27H2,1-2H3,(H,29,30)(H,31,32)/t13?,14?,21-,22?/m0/s1.
What are the key properties of (2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid?
(2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid has a molecular weight of 452.51 g/mol, XLogP of 2.64, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[8-(3-amino-3-carboxy-2-methylpropyl)-4-oxo-2-phenylchromen-7-yl]-3-methylbutanoic acid is sourced from PubChem (CID 118389517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).